2-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 403953
• Molecular Formular: C20H18FN3O2
• Molecular Mass: 351.3742232
• Monoisotopic Mass: 351.13830505
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN1C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C20H18FN3O2/c21-16-6-5-13-7-15(20(26)23-17(13)9-16)11-24-10-14-4-2-1-3-12(14)8-18(24)19(22)25/h1-7,9,18H,8,10-11H2,(H2,22,25)(H,23,26)
• InChIKey: NWLVKLANTMOOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.094199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2434171
• LogD (pH = 7.4): 2.167584
• Log P: 2.2107286
• Molar Refractivity: 98.9285 cm^3
• Polarizability: 36.615 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -3.99
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 3