Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Ravichandran K

PROVIDER: S-EPMC2971222 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Ravichandran K K Ramesh P P Sethuvasan S S Ponnuswamy S S Ponnuswamy M N MN

Acta crystallographica. Section E, Structure reports online 20091028 Pt 11

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. ...[more]

PMID: 21578469

Similar Datasets

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

Project description: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.

| S-EPMC2971804 | biostudies-literature

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

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

1,4-Bis(dimethyl-silyl)-2,5-diphenyl-benzene.

Project description:The mol-ecule of the title compound, C(22)H(26)Si(2), is centrosymmetric. The dihedral angle between the central benzene ring and its phenyl substituents is 67.7?(2)°. The crystal packing is stabilized by van der Waals forces.

| S-EPMC2983822 | 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

1-Dichloro-acetyl-3,3-dimethyl-2,6-diphenyl-piperidin-4-one.

Project description:In the title compound, C(21)H(21)Cl(2)NO(2), the piperidine ring adopts a distorted boat conformation. The two phenyl rings are approximately perpendicular to each other, with a dihedral angle of 86.12 (7)°. Mol-ecules are linked into centrosymmetric dimers by pairs of bifurcated C-H⋯O hydrogen bonds, forming R(2) (2)(10) and R(2) (2)(14) ring motifs, and an intramolecular C-H⋯O link also occurs.

| S-EPMC2967931 | biostudies-literature

1,3-Dimethyl-2,6-diphenyl-piperidin-4-one.

Project description:In the title moleclue, C(19)H(21)NO, the 4-piperidone ring adopts a chair conformation in which the two benzene rings and the methyl group attached to C atoms all have equatorial orientations. In the crystal structure, centrosymmetric dimers are formed through weak inter-molecular C-H?O hydrogen bonds [the dihedral angle between the aromatic rings is 58.51?(5)°].

| S-EPMC2968156 | biostudies-other

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

3,5-Dimethyl-2,6-diphenyl-3,4,5,6-tetra-hydro-2H-pyran-4-one.

Project description:The mol-ecular structure of the title compound, C(19)H(20)O(2), reveals a slightly distorted chair conformation for the tetra-hydro-pyran ring with the two methyl and two phenyl substituents in equatorial positions.

| S-EPMC2968444 | 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