7-(6,7-dimethoxy-4-methylquinolin-2-yl)-4-(3-fluorobenzoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 709301
• Molecular Formular: C29H27FN2O5
• Molecular Mass: 502.5334832
• Monoisotopic Mass: 502.19040019
• SMILES: N1(C(=O)c2cc(F)ccc2)Cc2c(c(cc(c3nc4c(cc(c(c4)OC)OC)c(c3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)F)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C29H27FN2O5/c1-17-10-23(31-24-15-26(35-3)25(34-2)14-22(17)24)19-11-20-16-32(8-9-37-28(20)27(13-19)36-4)29(33)18-6-5-7-21(30)12-18/h5-7,10-15H,8-9,16H2,1-4H3
• InChIKey: SDBFOMKTYGOBJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-4-(3-fluorobenzoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-4-(3-fluorobenzoyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(6,7-dimethoxy-4-methyl-2-quinolinyl)-4-(3-fluorobenzoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.8925366
• LogD (pH = 7.4): 5.03813
• Log P: 5.040355
• Molar Refractivity: 137.3693 cm^3
• Polarizability: 54.740353 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.88
• LOG S: -6.24
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 2