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

• ChemBase ID: 442834
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1nc3c(nc1C)cccc3)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C25H29N5O3/c1-17-20(27-19-8-4-3-7-18(19)26-17)16-28-12-9-21-24(25(32)29-10-5-6-11-29)22(33-2)15-23(31)30(21)14-13-28/h3-4,7-8,15H,5-6,9-14,16H2,1-2H3
• InChIKey: CDMSQPIJKPFQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5424046
• LogD (pH = 7.4): 0.40510023
• Log P: 0.45110446
• Molar Refractivity: 126.8016 cm^3
• Polarizability: 49.246647 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.25
• LOG S: -2.76
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 3