ChemSpider 2D Image | RO4929097 | C22H20F5N3O3


  • Molecular FormulaC22H20F5N3O3
  • Average mass469.405 Da
  • Monoisotopic mass469.142487 Da
  • ChemSpider ID25027400
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,2-Dimethyl-N-[(7S)-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)malonamide [ACD/IUPAC Name]
2,2-Diméthyl-N-[(7S)-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azépin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)malonamide [French] [ACD/IUPAC Name]
2,2-Dimethyl-N-[(7S)-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-N'-(2,2,3,3,3-pentafluorpropyl)malonamid [German] [ACD/IUPAC Name]
847925-91-1 [RN]
Propanediamide, N1-[(7S)-6,7-dihydro-6-oxo-5H-dibenz[b,d]azepin-7-yl]-2,2-dimethyl-N3-(2,2,3,3,3-pentafluoropropyl)- [ACD/Index Name]
RO 4929097
RO4929097 [Wiki]

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

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2521
      H303;H313;H317;H333;H334;H335;H383 Axon Medchem 2521
      no pictogram Axon Medchem 2521
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P350 Axon Medchem 2521
      Warning Axon Medchem 2521
    • Chemical Class:

      A member of the class of dibenzoazepines that is the amide formed from formal condensation of the carboxy group of 2,2-dimethyl-3-oxo-3-[(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid with the amin o group of (7<stereo>S</stereo>)-7-amino-5,7-dihydrodibenzo[<ital>b,d</ital>]azepin-6-one. ChEBI CHEBI:86474
    • Bio Activity:

      ?-secretase MedChem Express HY-11102
      Neuronal Signaling MedChem Express HY-11102
      Neuronal Signaling; MedChem Express HY-11102
      RO4929097 is a ? secretase inhibitor with IC50 of 4 nM, inhibiting cellular processing of A?40 and Notch with EC50 of 14 nM and 5 nM, respectively.; IC50 value: 4 nM; Target: ? secretase; in vitro: RO4929097 decreases the amount of A? peptides secreted into the culture medium in HEK293 cells with EC50 of 14 nM. MedChem Express HY-11102

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

Density: 1.4±0.1 g/cm3
Boiling Point: 696.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 374.9±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 107.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 508.01
ACD/KOC (pH 5.5): 3009.30
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 508.00
ACD/KOC (pH 7.4): 3009.22
Polar Surface Area: 87 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 333.6±5.0 cm3

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