methyl 9-(cyclopentyloxy)-7-oxo-3-(4,4,4-trifluorobutanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 706321
• Molecular Formular: C20H25F3N2O5
• Molecular Mass: 430.4181096
• Monoisotopic Mass: 430.17155657
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC(F)(F)F)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C20H25F3N2O5/c1-29-19(28)18-14-7-9-24(16(26)6-8-20(21,22)23)10-11-25(14)17(27)12-15(18)30-13-4-2-3-5-13/h12-13H,2-11H2,1H3
• InChIKey: ONNHAJMPAWNQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4378393
• LogD (pH = 7.4): 1.4378394
• Log P: 1.4378394
• Molar Refractivity: 103.0354 cm^3
• Polarizability: 38.248653 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.24
• LOG S: -3.39
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 5