ChemSpider 2D Image | 4-(1,3-Benzodioxol-5-yl)-1-(4-fluorophenyl)-8-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one | C31H27FN4O4S

4-(1,3-Benzodioxol-5-yl)-1-(4-fluorophenyl)-8-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one

  • Molecular FormulaC31H27FN4O4S
  • Average mass570.634 Da
  • Monoisotopic mass570.173706 Da
  • ChemSpider ID22599097

More details:

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

1H-Pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one, 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4,8-dihydro-8-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-phenyl- [ACD/Index Name]
4-(1,3-Benzodioxol-5-yl)-1-(4-fluorophenyl)-8-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-1-(4-fluorophényl)-8-[2-oxo-2-(1-pyrrolidinyl)éthyl]-3-phényl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazépin-7(6H)-one [French] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-1-(4-fluorphenyl)-8-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-on [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 804.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 116.9±3.0 kJ/mol
Flash Point: 440.2±34.3 °C
Index of Refraction: 1.716
Molar Refractivity: 154.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 456.31
ACD/KOC (pH 5.5): 2786.76
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 456.31
ACD/KOC (pH 7.4): 2786.77
Polar Surface Area: 102 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 393.2±7.0 cm3

Click to predict properties on the Chemicalize site


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