9-methoxy-3-(2-phenylpropyl)-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 351624
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC(c1ccccc1)C)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)CC(c1ccccc1)C
• InChI: InChI=1S/C29H33N3O3/c1-21(22-8-4-3-5-9-22)19-30-14-13-25-28(26(35-2)18-27(33)32(25)17-16-30)29(34)31-15-12-23-10-6-7-11-24(23)20-31/h3-11,18,21H,12-17,19-20H2,1-2H3
• InChIKey: WVZRMRQYPBXWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-(2-phenylpropyl)-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(2-phenylpropyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-9-methoxy-3-(2-phenylpropyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29231974
• LogD (pH = 7.4): 2.0664454
• Log P: 2.924628
• Molar Refractivity: 140.9477 cm^3
• Polarizability: 53.118374 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.94
• LOG S: -4.65
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 4