ChemSpider 2D Image | (1S,9S)-6-Oxo-N-{(2S)-1-oxo-1-[(4-phenoxyphenyl)amino]-3-phenyl-2-propanyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carboxamide | C33H32N4O4

(1S,9S)-6-Oxo-N-{(2S)-1-oxo-1-[(4-phenoxyphenyl)amino]-3-phenyl-2-propanyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

  • Molecular FormulaC33H32N4O4
  • Average mass548.632 Da
  • Monoisotopic mass548.242371 Da
  • ChemSpider ID1384862

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,9S)-6-Oxo-N-{(2S)-1-oxo-1-[(4-phenoxyphenyl)amino]-3-phenyl-2-propanyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-carboxamid [German] [ACD/IUPAC Name]
(1S,9S)-6-Oxo-N-{(2S)-1-oxo-1-[(4-phenoxyphenyl)amino]-3-phenyl-2-propanyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide [ACD/IUPAC Name]
(1S,9S)-6-Oxo-N-{(2S)-1-oxo-1-[(4-phénoxyphényl)amino]-3-phényl-2-propanyl}-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-diène-11-carboxamide [French] [ACD/IUPAC Name]
1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxamide, 1,5,6,8-tetrahydro-8-oxo-N-[(1S)-2-oxo-2-[(4-phenoxyphenyl)amino]-1-(phenylmethyl)ethyl]-, (1S,5S)- [ACD/Index Name]
956045-18-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 885.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.7±3.0 kJ/mol
Flash Point: 489.2±34.3 °C
Index of Refraction: 1.691
Molar Refractivity: 156.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 785.47
ACD/KOC (pH 5.5): 4110.88
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 785.36
ACD/KOC (pH 7.4): 4110.31
Polar Surface Area: 91 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 408.3±5.0 cm3

Click to predict properties on the Chemicalize site


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