Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

6-Methyl-2,7-diphenyl-1,4-diazepan-5-one.

ABSTRACT: The title compound, C(18)H(20)N(2)O, crystallizes with two mol-ecules in the asymmetric unit. The seven-membered ring in both mol-ecules adopts a distorted chair conformation. The dihedral angles between the phenyl rings are 43.2?(1) and 54.7?(1)° in the two mol-ecules. The crystal packing features N-H?O and weak N-H?? and C-H?? inter-actions.

SUBMITTER: Kumar SS

PROVIDER: S-EPMC2971804 | biostudies-literature | 2009

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

6-Methyl-2,7-diphenyl-1,4-diazepan-5-one.

Kumar S Sathish SS Kavitha Helen P HP Vennila Jasmine P JP Chakkaravarthi G G Manivannan V V

Acta crystallographica. Section E, Structure reports online 20091125 Pt 12

The title compound, C(18)H(20)N(2)O, crystallizes with two mol-ecules in the asymmetric unit. The seven-membered ring in both mol-ecules adopts a distorted chair conformation. The dihedral angles between the phenyl rings are 43.2 (1) and 54.7 (1)° in the two mol-ecules. The crystal packing features N-H⋯O and weak N-H⋯π and C-H⋯π inter-actions. ...[more]

PMID: 21578919

Similar Datasets

Synthesis, crystal structures and docking studies of 2,7-diphenyl-1,4-diazepan-5-one derivatives.

Project description:Background1,4-Diazepine derivatives are the seven membered, nitrogen containing heterocyclic ring systems possessing a wide range of therapeutic applications. 1,4-Diazepines attracted the attention of chemists and druggists due to their biological and medicinal properties, such as antimicrobial, anti-HIV and anticancer activities. Herein, we report the preparation, crystal structure determined by X-ray crystallographic methods and docking of the molecules with the potential target protein NS5B RNA polymerase.ResultsThe crystal structures and conformational studies of 1,4-diazepine [t-3, t-6-dimethyl-r-2,c-7-diphenyl-1,4-diazepan-5-one(DIAZ1)] and its nitroso derivative [t-3, t-6-dimethyl-1-nitroso-r-2,c-7-diphenyl-1,4-diazepan-5-one(DIAZ2)] are reported. The analyses of the molecules reveal that the seven membered diazepine ring systems adopt chair and boat conformations in compounds DIAZ1 & DIAZ2, respectively. In DIAZ2, the oxygen O2A is disordered over two positions with the refined occupancies of 0.792(7): 0.208(7) in the nitroso group. In both DIAZ1 & DIAZ2, the symmetry related molecules form a hetero/homo-dimer through N-H…O hydrogen bonds.ConclusionIn this study, the crystal structures of two new 1,4-diazepines, namely t-3, t-6-dimethyl-r-2,c-7-diphenyl-1,4-diazepan-5-one and t-3, t-6-dimethyl-1-nitroso-r-2,c-7-diphenyl-1,4-diazepan-5-one were synthesized and characterized by X-ray crystallographic methods. The docking studies show that the compounds inhibit at the active site of the target protein and can be utilized as potential drug molecules. In both the compounds, N-H…O hydrogen bonds lead to dimer formation. In DIAZ2, additionally a couple of C-H…O interactions are noted between the molecules. Graphical AbstractStructure and docking studies of 1,4-diazapine derivatives.

| S-EPMC4407773 | biostudies-literature

c-3,t-3-Dimethyl-r-2,c-7-diphenyl-1,4-diazepan-5-one.

Project description:In the title compound, C(19)H(22)N(2)O, the diazepine ring adopts a distorted chair conformation. One of the N-H groups forms an inter-molecular N-H?O hydrogen bond generating an R(2) (2)(8) graph-set motif. The other N-H group does not form a hydrogen bond.

| S-EPMC2971222 | biostudies-literature

1-Benzyl-1,4-diazepan-5-one.

Project description:The title compound, C(12)H(16)N(2)O, is a diazepane inter-mediate that can be used as an inhibitor of human nitric oxide synthesis. In the mol-ecule, the seven-membered ring has a chair-like conformation and the two rings are approximately perpendicular to one another, with a C-N-C-C torsion angle of 77.8?(4)°. Inter-molecular N-H?O hydrogen bonds link the mol-ecules into dimers around a centre of symmetry, with C-H?O inter-actions linking the dimers into infinite sheets.

| S-EPMC2960785 | biostudies-literature

3-Methyl-1,4-diphenyl-1H-pyrazolo-[3,4-b]quinoline.

Project description:In the title mol-ecule, C(23)H(17)N(3), the phenyl substituents at positions 1 and 4 are twisted relative to the central core by 27.09?(5) and 66.62?(4)°, respectively. In the crystal, mol-ecules are assembled into centrosymmetric dimers via ?-? stacking inter-actions between the 1H-pyrazolo-[3,4-b]quinoline -units, with an inter-planar distance of 3.601?(2)?Å and by weak inter-molecular C-H?N inter-actions.

| S-EPMC3009067 | biostudies-literature

1-Diphenyl-methyl-4-ethyl-piperazine-1,4-diium dichloride.

Project description:In the title compound, C(19)H(26)N(2) (2+)·2Cl(-), the piperazinediium ring exhibits a chair conformation. The dihedral angle between the two benzene ring planes is 76.45 (13)°. Both amine-group H atoms participate in hydrogen bonding with the two Cl atoms.

| S-EPMC3007029 | biostudies-literature

t-3-Ethyl-r-2,c-7-bis-(4-methoxy-phen-yl)-1,4-diazepan-5-one.

Project description:The title compound, C(21)H(26)N(2)O(3), crystallizes with two independent mol-ecules in the asymmetric unit. In both independent mol-ecules, the diazepine ring adopts a chair conformation. In the crystal, the independent mol-ecules exist as N-H?O hydrogen-bonded R(2) (2)(8) dimers which are linked via N-H?O hydrogen bonds, forming tetra-mers. The tetra-mers are linked by C-H?O hydrogen bonds. In one of the molecules in the asymmetric unit, the terminal C atom of the ethyl group is disordered over two positions with refined occupancies of 0.742?(4) and 0.258?(4).

| S-EPMC2971068 | biostudies-literature

3-(Diphenyl-methyl-idene)indolin-2-one.

Project description:The title mol-ecule, C(21)H(15)NO, has an indoline-2-one and two benzene substituent groups which are arranged in a propeller-like fashion around the central C atom. The dihedral angle between the two benzene rings is 73.32?(16)° and those between the benzene rings and the indoline-2-one group are 76.54?(14) and 67.69?(14)°. In the crystal, there is an inter-molecular N-H?O hydrogen-bonding inter-action, which links the mol-ecules into chains extending along c.

| S-EPMC3213540 | biostudies-literature

1,4-Diphenyl-butane-1,4-dione.

Project description:The asymmetric unit of the title compound, C(16)H(14)O(2), contains one half-mol-ecule, located on a twofold rotation axis. In the mol-ecule, the two benzene rings form a dihedral angle of 72.28 (2)°.

| S-EPMC2959847 | biostudies-literature

(3R*,4R*,5S*)-4-(4-Methyl-phen-yl)-2,3-diphenyl-7-[(R*)-1-phenyl-ethyl]-1-oxa-2,7-diaza-spiro-[4.5]decan-10-one oxime.

Project description:In the title compound, C(34)H(35)N(3)O(2), the polysubstituted piperidine ring adopts a chair conformation and the isoxazolidine ring is in an envelope form. The mol-ecules are linked into a chain along the b axis by O-H?N, C-H?O and C-H?N inter-actions. The chains are cross-linked via weak C-H?? inter-actions.

| S-EPMC2960745 | biostudies-literature

Palladium-Catalyzed Decarboxylative Asymmetric Allylic Alkylation of 1,4-Diazepan-5-ones.

Project description:We report the palladium-catalyzed asymmetric allylic alkylation of 1,4-diazepan-5-ones. This reaction proceeds smoothly to give gem-disubstituted diazepanone heterocycles bearing various functional groups in up to >99% yield and up to 95% ee. An electron-rich p-anisoyl lactam protecting group and the use of a nonpolar solvent proved crucial to obtaining high enantioselectivity in most cases. Additionally, we demonstrate the use of our methodology in the synthesis of a gem-disubstituted analogue of the FDA-approved anti-insomnia drug suvorexant.

| S-EPMC8579948 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data