2-cyclopropyl-7-methyl-5-nitro-2,4,9,15-tetraazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 175260
• Molecular Formular: C15H13N5O3
• Molecular Mass: 311.29542
• Monoisotopic Mass: 311.1018393
• SMILES: [nH]1c(=O)c2c(n(c3c1c(cc(n3)[N+](=O)[O-])C)C1CC1)nccc2
• Canonical SMILES: [O-][N+](=O)c1cc(C)c2c(n1)n(C1CC1)c1ncccc1c(=O)[nH]2
• InChI: InChI=1S/C15H13N5O3/c1-8-7-11(20(22)23)17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,18,21)
• InChIKey: ILSADLPHOZPXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-7-methyl-5-nitro-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-7-methyl-5-nitro-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-5,11-dihydro-4-methyl-2-nitro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one; 2-Nitro Nevirapine

Database IDs

• CAS Number: 284686-16-4
• PubChem SID: 164231170
• PubChem CID: 10566989

CALCULATED PROPERTIES

• Acid pKa: 9.164047
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.019131
• LogD (pH = 7.4): 3.0153975
• Log P: 3.0224845
• Molar Refractivity: 85.1202 cm^3
• Polarizability: 30.067646 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - N496865

Intermediate in the preparation of Nevirapine metabolites.