Molecule ID: 4506

IUPAC Name: 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

Description: The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome). It has a role as an anticonvulsant, an antispasmodic drug, a GABA modulator, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone and a C-nitro compound.

SMILES: O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCC(O)=N2

SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][C][Branch1][C][O][=N][Ring1][#C]

InChI: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)

Molecular Properties:
- Polar Surface Area: 87.3 Ų
- LogP: 2.2