ChemSpider 2D Image | Ethyl [(5S,6S,7R)-6-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl]acetate | C23H26FN3O5

Ethyl [(5S,6S,7R)-6-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate

  • Molecular FormulaC23H26FN3O5
  • Average mass443.468 Da
  • Monoisotopic mass443.185638 Da
  • ChemSpider ID60497714

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

[(5S,6S,7R)-6-{[4-(4-Fluorophényl)-1-pipérazinyl]carbonyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]déc-8-én-3-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
3a,6-Epoxy-3aH-isoindole-2(3H)-acetic acid, 7-[[4-(4-fluorophenyl)-1-piperazinyl]carbonyl]-1,6,7,7a-tetrahydro-1-oxo-, ethyl ester, (6R,7S,7aS)- [ACD/Index Name]
Ethyl [(5S,6S,7R)-6-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate [ACD/IUPAC Name]
Ethyl-[(5S,6S,7R)-6-{[4-(4-fluorphenyl)-1-piperazinyl]carbonyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 681.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 365.8±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 112.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.79
ACD/KOC (pH 5.5): 137.03
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.82
ACD/KOC (pH 7.4): 137.51
Polar Surface Area: 79 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 314.6±5.0 cm3

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