2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbaldehyde

• ChemBase ID: 169421
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: [nH]1c(=O)c2c(n(c3c1c(c(cn3)C=O)C)C1CC1)nccc2
• Canonical SMILES: O=Cc1cnc2c(c1C)[nH]c(=O)c1c(n2C2CC2)nccc1
• InChI: InChI=1S/C16H14N4O2/c1-9-10(8-21)7-18-15-13(9)19-16(22)12-3-2-6-17-14(12)20(15)11-4-5-11/h2-3,6-8,11H,4-5H2,1H3,(H,19,22)
• InChIKey: WBFPHWLLYPXRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbaldehyde
• IUPAC Traditional name: 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbaldehyde
• Synonyms: 11-Cyclopropyl-6,11-dihydro-4-methyl-6-oxo-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepine-3-carboxaldehyde; 3-Formyl Nevirapine

Database IDs

• CAS Number: 174532-77-5
• PubChem SID: 162263553
• PubChem CID: 10780123

CALCULATED PROPERTIES

• Acid pKa: 9.283528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1807766
• LogD (pH = 7.4): 2.1906953
• Log P: 2.200545
• Molar Refractivity: 84.066 cm^3
• Polarizability: 30.029089 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F700830

Intermediate in the preparation of Nevirapine metabolites.