methyl 3-(4-methyl-2-oxopentanoyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 409677
• Molecular Formular: C23H33N3O7
• Molecular Mass: 463.52402
• Monoisotopic Mass: 463.23185041
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(=O)CC(C)C)CC2)OCCN1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(CC2)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C23H33N3O7/c1-16(2)14-18(27)22(29)25-5-4-17-21(23(30)31-3)19(15-20(28)26(17)7-6-25)33-13-10-24-8-11-32-12-9-24/h15-16H,4-14H2,1-3H3
• InChIKey: JMXJJYRCUJZWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methyl-2-oxopentanoyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(4-methyl-2-oxopentanoyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(4-methyl-2-oxopentanoyl)-9-[2-(4-morpholinyl)ethoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.90312886
• LogD (pH = 7.4): 0.19915572
• Log P: 0.2693588
• Molar Refractivity: 122.8271 cm^3
• Polarizability: 46.693195 Å^3
• Polar Surface Area: 105.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.14
• LOG S: -0.93
• Polar Surface Area: 107.38 Å^2
• Rotatable Bonds: 7