Molecule ID: 64983

IUPAC Name: 7-chloro-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

Description: The molecule is a 1,4-benzodiazepinone that is nordazepam in which the phenyl substituent has been replaced by a 1H-pyrrol-2-yl group. It inhibits gene expression in HIV-1 at the transcriptional level through interference with Tat-mediated transactivation. It has a role as an antineoplastic agent, an anti-HIV-1 agent, a RUNX1 inhibitor and a HIV-1 Tat inhibitor. It is a 1,4-benzodiazepinone, an organochlorine compound and a member of pyrroles.

SMILES: OC1=Nc2ccc(Cl)cc2C(c2ccc[nH]2)=NC1

SELFIES: [O][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][=N][C][Ring1][P]

InChI: InChI=1S/C13H10ClN3O/c14-8-3-4-10-9(6-8)13(11-2-1-5-15-11)16-7-12(18)17-10/h1-6,15H,7H2,(H,17,18)

Molecular Properties:
- Polar Surface Area: 57.2 Ų
- LogP: 1.5