6-bromo-2-cyclopropyl-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: 162907
• Molecular Formular: C15H13BrN4O
• Molecular Mass: 345.19392
• Monoisotopic Mass: 344.02727306
• SMILES: [nH]1c(=O)c2c(n(c3c1c(c(cn3)Br)C)C1CC1)nccc2
• Canonical SMILES: Brc1cnc2c(c1C)[nH]c(=O)c1c(n2C2CC2)nccc1
• InChI: InChI=1S/C15H13BrN4O/c1-8-11(16)7-18-14-12(8)19-15(21)10-3-2-6-17-13(10)20(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,19,21)
• InChIKey: FOKLVNOONYNOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-cyclopropyl-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: 6-bromo-2-cyclopropyl-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: 3-Bromo-11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one; 3-Bromo Nevirapine

Database IDs

• CAS Number: 284686-21-1
• PubChem SID: 162257042
• PubChem CID: 10688860

CALCULATED PROPERTIES

• Acid pKa: 9.794876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2495167
• LogD (pH = 7.4): 3.254566
• Log P: 3.2567954
• Molar Refractivity: 85.1048 cm^3
• Polarizability: 30.946966 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Brown Solid

DETAILS

Toronto Research Chemicals - B685985

Intermediate in the preparation of Nevirapine metabolites.