ChemSpider 2D Image | 1-(2,5-Difluorophenyl)-3-[(3S,6S,7R)-7-methoxy-3,6,9-trimethyl-10-oxo-4-(2-pyridinylcarbonyl)-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-12-yl]urea | C30H33F2N5O5

1-(2,5-Difluorophenyl)-3-[(3S,6S,7R)-7-methoxy-3,6,9-trimethyl-10-oxo-4-(2-pyridinylcarbonyl)-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-12-yl]urea

  • Molecular FormulaC30H33F2N5O5
  • Average mass581.610 Da
  • Monoisotopic mass581.244995 Da
  • ChemSpider ID58153882

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-(2,5-Difluorophenyl)-3-[(3S,6S,7R)-7-methoxy-3,6,9-trimethyl-10-oxo-4-(2-pyridinylcarbonyl)-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-12-yl]urea [ACD/IUPAC Name]
1-(2,5-Difluorophényl)-3-[(3S,6S,7R)-7-méthoxy-3,6,9-triméthyl-10-oxo-4-(2-pyridinylcarbonyl)-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododécin-12-yl]urée [French] [ACD/IUPAC Name]
1-(2,5-difluorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
1-(2,5-Difluorphenyl)-3-[(3S,6S,7R)-7-methoxy-3,6,9-trimethyl-10-oxo-4-(2-pyridinylcarbonyl)-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-12-yl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-(2,5-difluorophenyl)-N'-[(3S,6S,7R)-3,4,5,6,7,8,9,10-octahydro-7-methoxy-3,6,9-trimethyl-10-oxo-4-(2-pyridinylcarbonyl)-2H-1,4,9-benzoxadiazacyclododecin-12-yl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.3±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 151.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 64.80
ACD/KOC (pH 5.5): 688.42
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.03
ACD/KOC (pH 7.4): 690.78
Polar Surface Area: 113 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 434.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement