ChemSpider 2D Image | (4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[3-(3-quinolinyl)-2-propyn-1-yl]-1,3-diazepan-2-one | C43H36N4O3

(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[3-(3-quinolinyl)-2-propyn-1-yl]-1,3-diazepan-2-one

  • Molecular FormulaC43H36N4O3
  • Average mass656.771 Da
  • Monoisotopic mass656.278748 Da
  • ChemSpider ID23235900

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,5S,6S,7R)-4,7-Dibenzyl-1,3-bis[3-(3-chinolinyl)-2-propin-1-yl]-5,6-dihydroxy-1,3-diazepan-2-on [German] [ACD/IUPAC Name]
(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[3-(3-quinoléinyl)-2-propyn-1-yl]-1,3-diazépan-2-one [French] [ACD/IUPAC Name]
(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[3-(3-quinolinyl)-2-propyn-1-yl]-1,3-diazepan-2-one [ACD/IUPAC Name]
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[3-(quinolin-3-yl)prop-2-yn-1-yl]-1,3-diazepan-2-one
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-4,7-bis(phenylmethyl)-1,3-bis[3-(3-quinolinyl)-2-propyn-1-yl]-, (4R,5S,6S,7R)- [ACD/Index Name]
(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis-(3-quinolin-3-yl-prop-2-ynyl)-[1,3]diazepan-2-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 873.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.0±3.0 kJ/mol
Flash Point: 482.0±34.3 °C
Index of Refraction: 1.748
Molar Refractivity: 196.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 9.57
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 62639.43
ACD/KOC (pH 5.5): 94042.42
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 63568.61
ACD/KOC (pH 7.4): 95437.42
Polar Surface Area: 90 Å2
Polarizability: 78.0±0.5 10-24cm3
Surface Tension: 82.0±5.0 dyne/cm
Molar Volume: 483.8±5.0 cm3

Click to predict properties on the Chemicalize site


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