ChemSpider 2D Image | 3-[(9S,12S)-5-Benzyl-9-isopropyl-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2,2-difluoro-3-oxopropanamide | C27H30F2N4O6

3-[(9S,12S)-5-Benzyl-9-isopropyl-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2,2-difluoro-3-oxopropanamide

  • Molecular FormulaC27H30F2N4O6
  • Average mass544.547 Da
  • Monoisotopic mass544.213318 Da
  • ChemSpider ID171113

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Oxa-5,8,11-triazabicyclo[12.2.2]octadeca-14,16,17-triene-12-propanamide, α,α-difluoro-9-(1-methylethyl)-β,4,7,10-tetraoxo-5-(phenylmethyl)-, (9S,12S)- [ACD/Index Name]
3-[(9S,12S)-5-Benzyl-9-isopropyl-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2,2-difluor-3-oxopropanamid [German] [ACD/IUPAC Name]
3-[(9S,12S)-5-Benzyl-9-isopropyl-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2,2-difluoro-3-oxopropanamide [ACD/IUPAC Name]
3-[(9S,12S)-5-Benzyl-9-isopropyl-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadéca-1(16),14,17-trién-12-yl]-2,2-difluoro-3-oxopropanamide [French] [ACD/IUPAC Name]
158268-42-9 [RN]
2-Oxa-5,8,11-triazabicyclo(12.2.2)octadeca-14,16,17-triene-12-propanamide, α,α-difluoro-9-(1-methylethyl)-β,4,7,10-tetraoxo-N-(phenylmethyl)-, (9S-(9R*,12R*))-
2-OXA-5,8,11-TRIAZABICYCLO[12.2.2]OCTADECA-14,16,17-TRIENE-12-PROPANAMIDE,A,A-DIFLUORO-9-(1-METHYLETHYL)-B,4,7,10-TETRAOXO-N-(PHENYLMETHYL)-,[9S-(9R*,12R*)]- (9CI)
Mdl 104,168
α,α-Difluoro-9-(1-methylethyl)-β,4,7,10-tetraoxo-N-(phenylmethyl)-2-oxa-5,8,11-tetrabicyclo(12.2.2)octadeca-14,16,17-triene-12-propanamide

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

Mdl 104168 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 885.6±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: 489.4±34.3 °C
Index of Refraction: 1.535
Molar Refractivity: 134.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.70
ACD/KOC (pH 5.5): 105.39
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.70
ACD/KOC (pH 7.4): 105.39
Polar Surface Area: 148 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 431.7±3.0 cm3

Click to predict properties on the Chemicalize site


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