ChemSpider 2D Image | 7-{[2-(Dimethylamino)ethyl]amino}-14-[(2S)-2-fluorocyclohexyl]-3-(3-pyridazinylmethoxy)-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid | C33H38FN5O4

7-{[2-(Dimethylamino)ethyl]amino}-14-[(2S)-2-fluorocyclohexyl]-3-(3-pyridazinylmethoxy)-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid

  • Molecular FormulaC33H38FN5O4
  • Average mass587.684 Da
  • Monoisotopic mass587.290771 Da
  • ChemSpider ID17626454

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

6H-Indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid, 7-[[2-(dimethylamino)ethyl]amino]-14-[(2S)-2-fluorocyclohexyl]-7,8-dihydro-3-(3-pyridazinylmethoxy)- [ACD/Index Name]
7-{[2-(Dimethylamino)ethyl]amino}-14-[(2S)-2-fluorcyclohexyl]-3-(3-pyridazinylmethoxy)-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocin-11-carbonsäure [German] [ACD/IUPAC Name]
7-{[2-(Dimethylamino)ethyl]amino}-14-[(2S)-2-fluorocyclohexyl]-3-(3-pyridazinylmethoxy)-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid [ACD/IUPAC Name]
Acide 7-{[2-(diméthylamino)éthyl]amino}-14-[(2S)-2-fluorocyclohexyl]-3-(3-pyridazinylméthoxy)-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylique [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: 840.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 127.9±3.0 kJ/mol
Flash Point: 461.8±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 160.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 8.06
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 6.67
ACD/KOC (pH 7.4): 26.07
Polar Surface Area: 102 Å2
Polarizability: 63.6±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 436.1±7.0 cm3

Click to predict properties on the Chemicalize site


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