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

• ChemBase ID: 328040
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C21H20FN3O2/c1-25-12-15-5-3-2-4-13(15)9-19(25)21(27)23-11-16-8-14-6-7-17(22)10-18(14)24-20(16)26/h2-8,10,19H,9,11-12H2,1H3,(H,23,27)(H,24,26)
• InChIKey: QDYZCKRESZJECX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85235137
• LogD (pH = 7.4): 2.265963
• Log P: 2.4344049
• Molar Refractivity: 103.8252 cm^3
• Polarizability: 38.45297 Å^3
• Polar Surface Area: 61.44 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: 1.9
• LOG S: -3.49
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3