ChemSpider 2D Image | (11aS)-8-{4-[4-(1,1-Dioxido-4-phenyl-4H-1,2,4-benzothiadiazin-3-yl)-1-piperazinyl]butoxy}-7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one | C34H38N6O5S

(11aS)-8-{4-[4-(1,1-Dioxido-4-phenyl-4H-1,2,4-benzothiadiazin-3-yl)-1-piperazinyl]butoxy}-7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one

  • Molecular FormulaC34H38N6O5S
  • Average mass642.768 Da
  • Monoisotopic mass642.262451 Da
  • ChemSpider ID23297641

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(11aS)-8-{4-[4-(1,1-Dioxido-4-phenyl-4H-1,2,4-benzothiadiazin-3-yl)-1-piperazinyl]butoxy}-7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-on [German] [ACD/IUPAC Name]
(11aS)-8-{4-[4-(1,1-Dioxido-4-phenyl-4H-1,2,4-benzothiadiazin-3-yl)-1-piperazinyl]butoxy}-7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one [ACD/IUPAC Name]
(11aS)-8-{4-[4-(1,1-dioxido-4-phenyl-4H-1,2,4-benzothiadiazin-3-yl)piperazin-1-yl]butoxy}-7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
(11aS)-8-{4-[4-(1,1-Dioxydo-4-phényl-4H-1,2,4-benzothiadiazin-3-yl)-1-pipérazinyl]butoxy}-7-méthoxy-1,2,3,11a-tétrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazépin-5-one [French] [ACD/IUPAC Name]
5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 8-[4-[4-(1,1-dioxido-4-phenyl-4H-1,2,4-benzothiadiazin-3-yl)-1-piperazinyl]butoxy]-1,2,3,11a-tetrahydro-7-methoxy-, (11aS)- [ACD/Index Name]
(S)-8-{4-[4-(1,1-dioxo-4-phenyl-1,4-dihydro-1λ*6*-benzo[1,2,4]thiadiazin-3-yl)-piperazin-1-yl]-butoxy}-7-methoxy-1,2,3,11a-tetrahydro-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 842.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 463.1±37.1 °C
Index of Refraction: 1.691
Molar Refractivity: 176.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 13.30
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 34.04
ACD/KOC (pH 7.4): 381.99
Polar Surface Area: 116 Å2
Polarizability: 70.0±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 461.3±7.0 cm3

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