ChemSpider 2D Image | (11aS)-7-Methoxy-8-[(6-{2-methoxy-4-[(1E)-3-(4-morpholinyl)-3-oxo-1-propen-1-yl]phenoxy}hexyl)oxy]-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one | C33H41N3O7

(11aS)-7-Methoxy-8-[(6-{2-methoxy-4-[(1E)-3-(4-morpholinyl)-3-oxo-1-propen-1-yl]phenoxy}hexyl)oxy]-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one

  • Molecular FormulaC33H41N3O7
  • Average mass591.695 Da
  • Monoisotopic mass591.294434 Da
  • ChemSpider ID26352675

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(11aS)-7-Methoxy-8-[(6-{2-methoxy-4-[(1E)-3-(4-morpholinyl)-3-oxo-1-propen-1-yl]phenoxy}hexyl)oxy]-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-on [German] [ACD/IUPAC Name]
(11aS)-7-Methoxy-8-[(6-{2-methoxy-4-[(1E)-3-(4-morpholinyl)-3-oxo-1-propen-1-yl]phenoxy}hexyl)oxy]-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one [ACD/IUPAC Name]
(11aS)-7-Méthoxy-8-[(6-{2-méthoxy-4-[(1E)-3-(4-morpholinyl)-3-oxo-1-propén-1-yl]phénoxy}hexyl)oxy]-1,2,3,11a-tétrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazépin-5-one [French] [ACD/IUPAC Name]
5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 1,2,3,11a-tetrahydro-7-methoxy-8-[[6-[2-methoxy-4-[(1E)-3-(4-morpholinyl)-3-oxo-1-propen-1-yl]phenoxy]hexyl]oxy]-, (11aS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1240653/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 836.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.5±3.0 kJ/mol
Flash Point: 459.4±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 161.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.07
ACD/KOC (pH 5.5): 1231.92
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.58
ACD/KOC (pH 7.4): 1236.16
Polar Surface Area: 99 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 471.8±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement