ChemSpider 2D Image | (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide | C34H32FN3O5S

(11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide

  • Molecular FormulaC34H32FN3O5S
  • Average mass613.698 Da
  • Monoisotopic mass613.204651 Da
  • ChemSpider ID24708302

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
{11-[4-(Benzyloxy)-2-fluorophenyl]-6-hydroxy-3,3-dimethyl-1,1-dioxido-3,4,5,11-tetrahydrothiopyrano[3,2-b][1,5]benzodiazepin-10(2H)-yl}(6-methyl-2-pyridinyl)methanone [ACD/IUPAC Name]
{11-[4-(Benzyloxy)-2-fluorophényl]-6-hydroxy-3,3-diméthyl-1,1-dioxydo-3,4,5,11-tétrahydrothiopyrano[3,2-b][1,5]benzodiazépin-10(2H)-yl}(6-méthyl-2-pyridinyl)méthanone [French] [ACD/IUPAC Name]
{11-[4-(Benzyloxy)-2-fluorphenyl]-6-hydroxy-3,3-dimethyl-1,1-dioxido-3,4,5,11-tetrahydrothiopyrano[3,2-b][1,5]benzodiazepin-10(2H)-yl}(6-methyl-2-pyridinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [11-[2-fluoro-4-(phenylmethoxy)phenyl]-3,4,5,11-tetrahydro-6-hydroxy-3,3-dimethyl-1,1-dioxidothiopyrano[3,2-b][1,5]benzodiazepin-10(2H)-yl](6-methyl-2-pyridinyl)- [ACD/Index Name]
[(S)-11-(4-Benzyloxy-2-fluoro-phenyl)-6-hydroxy-3,3-dimethyl-1,1-dioxo-1,2,3,4,5,11-hexahydro-1λ*6*-thia-5,10-diaza-dibenzo[a,d]cyclohepten-10-yl]-(6-methyl-pyridin-2-yl)-methanone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 799.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 437.2±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 164.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 11914.61
ACD/KOC (pH 5.5): 28787.33
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11638.60
ACD/KOC (pH 7.4): 28120.45
Polar Surface Area: 117 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 71.3±5.0 dyne/cm
Molar Volume: 431.5±5.0 cm3

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