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

• ChemBase ID: 827062
• Molecular Formular: C25H25FN4O
• Molecular Mass: 416.4906032
• Monoisotopic Mass: 416.20123966
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)F)C)C)CCN(C2)Cc1nc2c(n1C)cccc2
• Canonical SMILES: Fc1ccc(cc1C)c1cc2CN(CCc2n(c1=O)C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C25H25FN4O/c1-16-12-17(8-9-20(16)26)19-13-18-14-30(11-10-22(18)29(3)25(19)31)15-24-27-21-6-4-5-7-23(21)28(24)2/h4-9,12-13H,10-11,14-15H2,1-3H3
• InChIKey: FTZOYQQRCBCUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2872946
• LogD (pH = 7.4): 3.23146
• Log P: 3.277359
• Molar Refractivity: 122.1489 cm^3
• Polarizability: 46.694946 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.0
• LOG S: -4.68
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 3