12-(azepane-1-carbonyl)-5-chloro-9-(2-fluorophenyl)-15-methyl-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase ID: 623983
• Molecular Formular: C27H26ClFN2O2S
• Molecular Mass: 497.0239432
• Monoisotopic Mass: 496.13875498
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2c(F)cccc2)cc(cc1)Cl)C(=O)N1CCCCCC1
• Canonical SMILES: Clc1ccc2c(c1)SC(Cc1n2c(C)cc(=O)c1C(=O)N1CCCCCC1)c1ccccc1F
• InChI: InChI=1S/C27H26ClFN2O2S/c1-17-14-23(32)26(27(33)30-12-6-2-3-7-13-30)22-16-24(19-8-4-5-9-20(19)29)34-25-15-18(28)10-11-21(25)31(17)22/h4-5,8-11,14-15,24H,2-3,6-7,12-13,16H2,1H3
• InChIKey: XPCQGDVGNHPFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(azepane-1-carbonyl)-5-chloro-9-(2-fluorophenyl)-15-methyl-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC Traditional name: 12-(azepane-1-carbonyl)-5-chloro-9-(2-fluorophenyl)-15-methyl-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• Synonyms: 8-(1-azepanylcarbonyl)-3-chloro-6-(2-fluorophenyl)-11-methyl-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.808593
• LogD (pH = 7.4): 5.808594
• Log P: 5.808594
• Molar Refractivity: 139.7898 cm^3
• Polarizability: 51.855232 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.4
• LOG S: -6.31
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 2