4-{4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl}-1,4-diazepane-1-carbaldehyde

• ChemBase ID: 712057
• Molecular Formular: C24H27FN4O2S
• Molecular Mass: 454.5601832
• Monoisotopic Mass: 454.18387534
• SMILES: c12c(ncn(c2=O)CCc2c(F)cccc2)sc2c1CCC(C2)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1F
• InChI: InChI=1S/C24H27FN4O2S/c25-20-5-2-1-4-17(20)8-11-29-15-26-23-22(24(29)31)19-7-6-18(14-21(19)32-23)28-10-3-9-27(16-30)12-13-28/h1-2,4-5,15-16,18H,3,6-14H2
• InChIKey: UHYGZGZACAGOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}-1,4-diazepane-1-carbaldehyde
• IUPAC Traditional name: 4-{4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}-1,4-diazepane-1-carbaldehyde
• Synonyms: 4-{3-[2-(2-fluorophenyl)ethyl]-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl}-1,4-diazepane-1-carbaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5857603
• LogD (pH = 7.4): 2.3488033
• Log P: 3.0426886
• Molar Refractivity: 125.115 cm^3
• Polarizability: 46.173206 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -3.0
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4