8-phenyl-2,5,9-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),10,12-tetraen-6-one

• ChemBase ID: 185363
• Molecular Formular: C17H15N3O
• Molecular Mass: 277.3205
• Monoisotopic Mass: 277.12151212
• SMILES: C12=C(Nc3c(NC1c1ccccc1)cccc3)CNC2=O
• Canonical SMILES: O=C1NCC2=C1C(Nc1c(N2)cccc1)c1ccccc1
• InChI: InChI=1S/C17H15N3O/c21-17-15-14(10-18-17)19-12-8-4-5-9-13(12)20-16(15)11-6-2-1-3-7-11/h1-9,16,19-20H,10H2,(H,18,21)
• InChIKey: JMIDETFMZFEBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-phenyl-2,5,9-triazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),10,12-tetraen-6-one
• IUPAC Traditional name: 8-phenyl-2,5,9-triazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),10,12-tetraen-6-one

Database IDs

• PubChem SID: 164241273
• PubChem CID: 2848107

CALCULATED PROPERTIES

• Log P: 1.2279514
• Molar Refractivity: 85.4271 cm^3
• Polarizability: 30.91604 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.154363
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2274951
• LogD (pH = 7.4): 1.2279456

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds