6-(3-fluorophenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase ID: 679666
• Molecular Formular: C16H16FN3O
• Molecular Mass: 285.3161432
• Monoisotopic Mass: 285.12774037
• SMILES: c12c(nc3n1CCCC3)C(c1cc(F)ccc1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2cccc(c2)F)c2c(N1)n1CCCCc1n2
• InChI: InChI=1S/C16H16FN3O/c17-11-5-3-4-10(8-11)12-9-14(21)19-16-15(12)18-13-6-1-2-7-20(13)16/h3-5,8,12H,1-2,6-7,9H2,(H,19,21)
• InChIKey: GSIUYPMAJUHHSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluorophenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC Traditional name: 6-(3-fluorophenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• Synonyms: 4-(3-fluorophenyl)-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.515799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7628865
• LogD (pH = 7.4): 2.189304
• Log P: 2.1991603
• Molar Refractivity: 77.6898 cm^3
• Polarizability: 28.890575 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.96
• LOG S: -2.96
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1