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

• ChemBase ID: 337271
• Molecular Formular: C23H29F2N3O4
• Molecular Mass: 449.4908664
• Monoisotopic Mass: 449.21261286
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(cc(c1)F)F)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C23H29F2N3O4/c1-26(2)6-4-10-32-20-14-21(29)28-9-8-27(7-5-19(28)22(20)23(30)31-3)15-16-11-17(24)13-18(25)12-16/h11-14H,4-10,15H2,1-3H3
• InChIKey: OIIYLAMIQKNQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.34
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0
• Log P: 2.98

JChem

• Molar Refractivity: 120.2697 cm^3
• Polarizability: 44.810467 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.8639474
• LogD (pH = 7.4): -0.49540702
• Log P: 1.6094583