3-(isoquinoline-5-carbonyl)-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 503103
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)c1c2c(cncc2)ccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C21H20N2O2/c1-25-18-6-5-15-8-11-23(12-9-16(15)13-18)21(24)20-4-2-3-17-14-22-10-7-19(17)20/h2-7,10,13-14H,8-9,11-12H2,1H3
• InChIKey: LWFKEXNSLFSIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isoquinoline-5-carbonyl)-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 3-(isoquinoline-5-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
• Synonyms: 3-(isoquinolin-5-ylcarbonyl)-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9232857
• LogD (pH = 7.4): 2.9381998
• Log P: 2.938394
• Molar Refractivity: 98.3635 cm^3
• Polarizability: 38.54574 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -3.74
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2