ChemSpider 2D Image | 8-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-(2-methyl-2-propanyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one | C33H41N5O6S

8-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-(2-methyl-2-propanyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one

  • Molecular FormulaC33H41N5O6S
  • Average mass635.773 Da
  • Monoisotopic mass635.277771 Da
  • ChemSpider ID21546263

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-(3,4-dimethoxyphenyl)-3-(1,1-dimethylethyl)-4,8-dihydro-1-(4-methoxyphenyl)- [ACD/Index Name]
8-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-(2-methyl-2-propanyl)-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-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-(2-methyl-2-propanyl)-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-(3,4-diméthoxyphényl)-1-(4-méthoxyphényl)-3-(2-méthyl-2-propanyl)-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: 847.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.2±3.0 kJ/mol
Flash Point: 466.5±34.3 °C
Index of Refraction: 1.626
Molar Refractivity: 174.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 111.17
ACD/KOC (pH 5.5): 1014.19
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 111.18
ACD/KOC (pH 7.4): 1014.31
Polar Surface Area: 132 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 493.1±7.0 cm3

Click to predict properties on the Chemicalize site


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