ChemSpider 2D Image | 3-Chloro-N-[(3aS,5aR,7S,10aS)-5,10-dioxo-1-(2-thienylacetyl)dodecahydrodipyrrolo[1,2-a:3',2'-e][1,4]diazepin-7-yl]-4-fluorobenzamide | C23H22ClFN4O4S

3-Chloro-N-[(3aS,5aR,7S,10aS)-5,10-dioxo-1-(2-thienylacetyl)dodecahydrodipyrrolo[1,2-a:3',2'-e][1,4]diazepin-7-yl]-4-fluorobenzamide

  • Molecular FormulaC23H22ClFN4O4S
  • Average mass504.962 Da
  • Monoisotopic mass504.103424 Da
  • ChemSpider ID10040281
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

3-Chlor-N-[(3aS,5aR,7S,10aS)-5,10-dioxo-1-(2-thienylacetyl)dodecahydrodipyrrolo[1,2-a:3',2'-e][1,4]diazepin-7-yl]-4-fluorbenzamid [German] [ACD/IUPAC Name]
3-Chloro-N-[(3aS,5aR,7S,10aS)-5,10-dioxo-1-(2-thienylacetyl)dodecahydrodipyrrolo[1,2-a:3',2'-e][1,4]diazepin-7-yl]-4-fluorobenzamide [ACD/IUPAC Name]
3-Chloro-N-{(3aS,5aR,7S,10aS)-5,10-dioxo-1-[2-(2-thiényl)acétyl]dodécahydrodipyrrolo[1,2-a:3',2'-e][1,4]diazépin-7-yl}-4-fluorobenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-chloro-N-[(3aS,5aR,7S,10aS)-dodecahydro-5,10-dioxo-1-[2-(2-thienyl)acetyl]dipyrrolo[1,2-a:3',2'-e][1,4]diazepin-7-yl]-4-fluoro- [ACD/Index Name]

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

ZINC03839376 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 810.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.8±3.0 kJ/mol
Flash Point: 443.9±34.3 °C
Index of Refraction: 1.678
Molar Refractivity: 124.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.32
ACD/KOC (pH 5.5): 158.61
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.32
ACD/KOC (pH 7.4): 158.61
Polar Surface Area: 127 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 72.9±5.0 dyne/cm
Molar Volume: 328.9±5.0 cm3

Click to predict properties on the Chemicalize site






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