3-(4-fluoro-3-methylphenyl)-6-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 461189
• Molecular Formular: C27H26FN3O2
• Molecular Mass: 443.5126432
• Monoisotopic Mass: 443.20090531
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)F)C)C)CCN(C2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCc2c(C1)cc(c(=O)n2C)c1ccc(c(c1)C)F
• InChI: InChI=1S/C27H26FN3O2/c1-17-13-19(8-10-23(17)28)22-14-20-15-31(12-11-24(20)30(2)27(22)32)16-21-9-7-18-5-4-6-25(33-3)26(18)29-21/h4-10,13-14H,11-12,15-16H2,1-3H3
• InChIKey: SGCFTPVDNXPHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluoro-3-methylphenyl)-6-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(4-fluoro-3-methylphenyl)-6-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(4-fluoro-3-methylphenyl)-6-[(8-methoxy-2-quinolinyl)methyl]-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6558712
• LogD (pH = 7.4): 3.7135482
• Log P: 3.7757137
• Molar Refractivity: 128.877 cm^3
• Polarizability: 49.75472 Å^3
• Polar Surface Area: 45.67 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: 4.75
• LOG S: -4.72
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3