ChemSpider 2D Image | (12aR)-12-[(11S)-7,8-Difluoro(1,2,3,4,11-~2~H_5_)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione | C24H14D5F2N3O4S

(12aR)-12-[(11S)-7,8-Difluoro(1,2,3,4,11-2H5)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione

  • Molecular FormulaC24H14D5F2N3O4S
  • Average mass488.518 Da
  • Monoisotopic mass488.137817 Da
  • ChemSpider ID115009068

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(12aR)-12-[(11S)-7,8-Difluor(1,2,3,4,11-2H5)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-6,8-dion [German] [ACD/IUPAC Name]
(12aR)-12-[(11S)-7,8-Difluoro(1,2,3,4,11-2H5)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione [ACD/IUPAC Name]
(12aR)-12-[(11S)-7,8-Difluoro(1,2,3,4,11-2H5)-6,11-dihydrodibenzo[b,e]thiépin-11-yl]-7-hydroxy-3,4,12,12a-tétrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione [French] [ACD/IUPAC Name]
1H-[1,4]Oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione, 12-[(11S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl-1,2,3,4,11-d5]-3,4,12,12a-tetrahydro-7-hydroxy-, (12aR)- [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: 644.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 343.7±34.3 °C
Index of Refraction: 1.757
Molar Refractivity: 121.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 2.59
ACD/KOC (pH 5.5): 38.65
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 83.0±5.0 dyne/cm
Molar Volume: 296.2±5.0 cm3

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