ChemSpider 2D Image | Methyl (1R,5S)-8-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-3-(2-fluoro-4-biphenylyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate | C33H33FN2O5

Methyl (1R,5S)-8-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-3-(2-fluoro-4-biphenylyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

  • Molecular FormulaC33H33FN2O5
  • Average mass556.624 Da
  • Monoisotopic mass556.237366 Da
  • ChemSpider ID26340890

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,5S)-8-[(6,7-Diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)carbonyl]-3-(2-fluoro-4-biphénylyl)-8-azabicyclo[3.2.1]oct-2-ène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid, 8-[(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)carbonyl]-3-(2-fluoro[1,1'-biphenyl]-4-yl)-, methyl ester, (1R,5S)- [ACD/Index Name]
Methyl (1R,5S)-8-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-3-(2-fluoro-4-biphenylyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate [ACD/IUPAC Name]
Methyl-(1R,5S)-8-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)carbonyl]-3-(2-fluor-4-biphenylyl)-8-azabicyclo[3.2.1]oct-2-en-2-carboxylat [German] [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: 686.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 368.9±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 151.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.17
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28530.69
ACD/KOC (pH 5.5): 53789.46
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28530.69
ACD/KOC (pH 7.4): 53789.46
Polar Surface Area: 68 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 437.2±3.0 cm3

Click to predict properties on the Chemicalize site


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