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

• ChemBase ID: 168208
• Molecular Formular: C17H16N4O
• Molecular Mass: 292.33514
• Monoisotopic Mass: 292.13241115
• SMILES: [nH]1c(=O)c2c(n(c3c1c(c(cn3)C=C)C)C1CC1)nccc2
• Canonical SMILES: C=Cc1cnc2c(c1C)[nH]c(=O)c1c(n2C2CC2)nccc1
• InChI: InChI=1S/C17H16N4O/c1-3-11-9-19-16-14(10(11)2)20-17(22)13-5-4-8-18-15(13)21(16)12-6-7-12/h3-5,8-9,12H,1,6-7H2,2H3,(H,20,22)
• InChIKey: CVHKSYCZFRKORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-ethenyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 2-cyclopropyl-6-ethenyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 11-Cyclopropyl-3-ethenyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one; 3-Ethenyl Nevirapine

Database IDs

• CAS Number: 284686-22-2
• PubChem SID: 162262340
• PubChem CID: 10803576

CALCULATED PROPERTIES

• Acid pKa: 10.271794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1431422
• LogD (pH = 7.4): 3.2202127
• Log P: 3.2247448
• Molar Refractivity: 87.1683 cm^3
• Polarizability: 31.621855 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - E678300

Intermediate in the preparation of Nevirapine metabolites.