3-(2-fluorophenyl)-6-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 326316
• Molecular Formular: C30H24FN3O3
• Molecular Mass: 493.5282632
• Monoisotopic Mass: 493.18016986
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1c3c(C(=O)C1)cccc3)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F
• InChI: InChI=1S/C30H24FN3O3/c31-26-8-4-3-6-22(26)24-15-20-18-33(29(36)25-16-28(35)23-7-2-1-5-21(23)25)14-11-27(20)34(30(24)37)17-19-9-12-32-13-10-19/h1-10,12-13,15,25H,11,14,16-18H2
• InChIKey: GHEUFZWGOQEHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-6-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(2-fluorophenyl)-6-(3-oxo-1,2-dihydroindene-1-carbonyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(2-fluorophenyl)-6-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-1-(4-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3304615
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3632288
• LogD (pH = 7.4): 2.4710877
• Log P: 2.4727051
• Molar Refractivity: 139.4097 cm^3
• Polarizability: 52.075348 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.09
• LOG S: -4.94
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 4