6-fluoro-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 785870
• Molecular Formular: C19H17FN2O2
• Molecular Mass: 324.3488832
• Monoisotopic Mass: 324.12740601
• SMILES: C(=O)(N1Cc2c(CC1)cccc2)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCc2c(C1)cccc2)F
• InChI: InChI=1S/C19H17FN2O2/c20-14-5-6-17-15(9-14)16(10-18(23)21-17)19(24)22-8-7-12-3-1-2-4-13(12)11-22/h1-6,9,16H,7-8,10-11H2,(H,21,23)
• InChIKey: GTLQUCSSPIXIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-fluoro-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-6-fluoro-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2868364
• LogD (pH = 7.4): 2.2868364
• Log P: 2.2868364
• Molar Refractivity: 90.18 cm^3
• Polarizability: 33.420536 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.86
• LOG S: -3.99
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1