Molecule ID: 5005498

IUPAC Name: 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

Description: The molecule is an organic heterotetracyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-nitro-1H-indole. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antineoplastic agent, an apoptosis inducer and an anti-HIV-1 agent. It is a C-nitro compound, an organic heterotetracyclic compound and a member of caprolactams. It derives from a paullone.

SMILES: O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC(O)=Nc1ccccc1-3

SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C]

InChI: InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)

Molecular Properties:
- Polar Surface Area: 90.7 Ų
- LogP: 2.4