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

• ChemBase ID: 320095
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c3c(nccc3)ccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C25H28N4O3/c1-32-22-16-23(30)29-15-14-27(17-18-6-4-8-20-19(18)7-5-10-26-20)13-9-21(29)24(22)25(31)28-11-2-3-12-28/h4-8,10,16H,2-3,9,11-15,17H2,1H3
• InChIKey: BZQCVDUMUKOMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-10-(pyrrolidine-1-carbonyl)-3-(quinolin-5-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 9-methoxy-10-(pyrrolidine-1-carbonyl)-3-(quinolin-5-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 9-methoxy-10-(1-pyrrolidinylcarbonyl)-3-(5-quinolinylmethyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2902995
• LogD (pH = 7.4): 0.45868555
• Log P: 1.0700845
• Molar Refractivity: 125.2612 cm^3
• Polarizability: 48.372646 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.54
• LOG S: -2.85
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3