ChemSpider 2D Image | (2S,5aR,9cR)-5a-Hydroxy-2-methyl-4-(4-oxo-3(4H)-quinazolinyl)-4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione | C22H18N4O4

(2S,5aR,9cR)-5a-Hydroxy-2-methyl-4-(4-oxo-3(4H)-quinazolinyl)-4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione

  • Molecular FormulaC22H18N4O4
  • Average mass402.403 Da
  • Monoisotopic mass402.132813 Da
  • ChemSpider ID35516832

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S,5aR,9cR)-5a-Hydroxy-2-methyl-4-(4-oxo-3(4H)-chinazolinyl)-4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluoren-1,3(2H)-dion [German] [ACD/IUPAC Name]
(2S,5aR,9cR)-5a-Hydroxy-2-methyl-4-(4-oxo-3(4H)-quinazolinyl)-4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione [ACD/IUPAC Name]
(2S,5aR,9cR)-5a-Hydroxy-2-méthyl-4-(4-oxo-3(4H)-quinazolinyl)-4,5,5a,9c-tétrahydro-3H-2a,9b-diazacyclopenta[jk]fluorène-1,3(2H)-dione [French] [ACD/IUPAC Name]
3H-2a,9b-Diazacyclopenta[jk]fluorene-1,3(2H)-dione, 4,5,5a,9c-tetrahydro-5a-hydroxy-2-methyl-4-(4-oxo-3(4H)-quinazolinyl)-, (2S,5aR,9cR)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 720.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 389.6±35.7 °C
Index of Refraction: 1.822
Molar Refractivity: 107.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 55.51
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 55.51
Polar Surface Area: 94 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 76.2±7.0 dyne/cm
Molar Volume: 246.1±7.0 cm3

Click to predict properties on the Chemicalize site


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