ChemSpider 2D Image | ({(12aR)-12-[(11S)-7,8-Difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[2,3-c]pyrido[2,1-f][1,2,4]triazin-7-yl}oxy)methyl methyl carbonate | C27H23F2N3O7S

({(12aR)-12-[(11S)-7,8-Difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[2,3-c]pyrido[2,1-f][1,2,4]triazin-7-yl}oxy)methyl methyl carbonate

  • Molecular FormulaC27H23F2N3O7S
  • Average mass571.549 Da
  • Monoisotopic mass571.122498 Da
  • ChemSpider ID75585633

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

({(12aR)-12-[(11S)-7,8-Difluor-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[2,3-c]pyrido[2,1-f][1,2,4]triazin-7-yl}oxy)methyl-methylcarbonat [German] [ACD/IUPAC Name]
({(12aR)-12-[(11S)-7,8-Difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[2,3-c]pyrido[2,1-f][1,2,4]triazin-7-yl}oxy)methyl methyl carbonate [ACD/IUPAC Name]
Carbonate de ({(12aR)-12-[(11S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiépin-11-yl]-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[2,3-c]pyrido[2,1-f][1,2,4]triazin-7-yl}oxy)méthyle et de méthyle [French] [ACD/IUPAC Name]
Carbonic acid, [[(12aR)-12-[(11S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-3,4,6,8,12,12a-hexahydro-6,8-dioxo-2H-[1,3]oxazino[2,3-c]pyrido[2,1-f][1,2,4]triazin-7-yl]oxy]methyl methyl ester [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 712.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 384.9±35.7 °C
Index of Refraction: 1.696
Molar Refractivity: 139.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.92
ACD/KOC (pH 5.5): 521.71
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.92
ACD/KOC (pH 7.4): 521.71
Polar Surface Area: 123 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 74.6±5.0 dyne/cm
Molar Volume: 361.9±5.0 cm3

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