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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

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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

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

Project description:BACKGROUND:1,4-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. RESULTS:The 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. CONCLUSION:In 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.

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