Molecule ID: 453338

IUPAC Name: 2-cyclopropyl-7-(hydroxymethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

Description: The molecule is a dipyridodiazepine that is nevirapine in which one of the hydrogens of the methyl group has been substituted by a hydroxy group. It is a metabolite of the anti-HIV drug, nevirapine. It has a role as a drug metabolite. It is a member of cyclopropanes, a dipyridodiazepine and an aromatic primary alcohol. It derives from a nevirapine.

SMILES: OCc1ccnc2c1N=C(O)c1cccnc1N2C1CC1

SELFIES: [O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring1][Ring1]

InChI: InChI=1S/C15H14N4O2/c20-8-9-5-7-17-14-12(9)18-15(21)11-2-1-6-16-13(11)19(14)10-3-4-10/h1-2,5-7,10,20H,3-4,8H2,(H,18,21)

Molecular Properties:
- Polar Surface Area: 78.4 Ų
- LogP: 0.7