ChemSpider 2D Image | N-[(3S,6R,7S)-4-(Cyclopropylacetyl)-7-methoxy-3,6,9-trimethyl-10-oxo-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-13-yl]-4-fluorobenzamide | C29H36FN3O5

N-[(3S,6R,7S)-4-(Cyclopropylacetyl)-7-methoxy-3,6,9-trimethyl-10-oxo-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-13-yl]-4-fluorobenzamide

  • Molecular FormulaC29H36FN3O5
  • Average mass525.612 Da
  • Monoisotopic mass525.263916 Da
  • ChemSpider ID58149686

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benzamide, N-[(3S,6R,7S)-4-(2-cyclopropylacetyl)-3,4,5,6,7,8,9,10-octahydro-7-methoxy-3,6,9-trimethyl-10-oxo-2H-1,4,9-benzoxadiazacyclododecin-13-yl]-4-fluoro- [ACD/Index Name]
N-[(3S,6R,7S)-4-(2-Cyclopropylacétyl)-7-méthoxy-3,6,9-triméthyl-10-oxo-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododécin-13-yl]-4-fluorobenzamide [French] [ACD/IUPAC Name]
N-[(3S,6R,7S)-4-(Cyclopropylacetyl)-7-methoxy-3,6,9-trimethyl-10-oxo-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-13-yl]-4-fluorbenzamid [German] [ACD/IUPAC Name]
N-[(3S,6R,7S)-4-(Cyclopropylacetyl)-7-methoxy-3,6,9-trimethyl-10-oxo-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-13-yl]-4-fluorobenzamide [ACD/IUPAC Name]
N-[(5S,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 642.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.5±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 141.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 165.76
ACD/KOC (pH 5.5): 1349.91
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.76
ACD/KOC (pH 7.4): 1349.90
Polar Surface Area: 88 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 417.7±5.0 cm3

Click to predict properties on the Chemicalize site


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