ChemSpider 2D Image | N-[(3R,6S)-6-(2,3-Difluorophenyl)-2-oxo-1-(2-pyridinylmethyl)-3-azepanyl]-2'-oxo-1',2'-dihydro-1H-spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-carboxamide | C30H30F2N6O3

N-[(3R,6S)-6-(2,3-Difluorophenyl)-2-oxo-1-(2-pyridinylmethyl)-3-azepanyl]-2'-oxo-1',2'-dihydro-1H-spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-carboxamide

  • Molecular FormulaC30H30F2N6O3
  • Average mass560.594 Da
  • Monoisotopic mass560.234741 Da
  • ChemSpider ID9810167

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

N-[(3R,6S)-6-(2,3-Difluorophenyl)-2-oxo-1-(2-pyridinylmethyl)-3-azepanyl]-2'-oxo-1',2'-dihydro-1H-spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-carboxamide [ACD/IUPAC Name]
Spiro[piperidine-4,3'-[3H]pyrrolo[2,3-b]pyridine]-1-carboxamide, N-[(3R,6S)-6-(2,3-difluorophenyl)hexahydro-2-oxo-1-(2-pyridinylmethyl)-1H-azepin-3-yl]-1',2'-dihydro-2'-oxo- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 847.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.2±3.0 kJ/mol
Flash Point: 466.4±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 146.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 66.95
ACD/KOC (pH 5.5): 693.38
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.10
ACD/KOC (pH 7.4): 736.30
Polar Surface Area: 108 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 71.1±5.0 dyne/cm
Molar Volume: 394.2±5.0 cm3

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