ChemSpider 2D Image | 8-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one | C36H39N5O5S

8-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one

  • Molecular FormulaC36H39N5O5S
  • Average mass653.790 Da
  • Monoisotopic mass653.267212 Da
  • ChemSpider ID22623136

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one, 8-[2-(4-acetyl-1-piperazinyl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-4,8-dihydro-3-phenyl- [ACD/Index Name]
8-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-on [German] [ACD/IUPAC Name]
8-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one [ACD/IUPAC Name]
8-[2-(4-Acétyl-1-pipérazinyl)-2-oxoéthyl]-4-(2,5-diméthoxyphényl)-1-(2,4-diméthylphényl)-3-phényl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazépin-7(6H)-one [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 901.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.1±3.0 kJ/mol
Flash Point: 499.0±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 184.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 993.28
ACD/KOC (pH 5.5): 4862.99
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 993.29
ACD/KOC (pH 7.4): 4863.04
Polar Surface Area: 123 Å2
Polarizability: 73.0±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 502.6±7.0 cm3

Click to predict properties on the Chemicalize site


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