ChemSpider 2D Image | Fosaprepitant | C23H22F7N4O6P

Fosaprepitant

  • Molecular FormulaC23H22F7N4O6P
  • Average mass614.407 Da
  • Monoisotopic mass614.116516 Da
  • ChemSpider ID189912
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3-{[(2R,3S)-2-{(1R)-1-[3,5-Bis(trifluormethyl)phenyl]ethoxy}-3-(4-fluorphenyl)-4-morpholinyl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonsäure [German] [ACD/IUPAC Name]
(3-{[(2R,3S)-2-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid [ACD/IUPAC Name]
172673-20-0 [RN]
6L8OF9XRDC
8699
Acide (3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluorométhyl)phényl]éthoxy}-3-(4-fluorophényl)-4-morpholinyl]méthyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonique [French] [ACD/IUPAC Name]
Fosaprepitant [Wiki]
Phosphonic acid, [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-4,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]- [ACD/Index Name]
(3-(((2r,3s)-2-((1r)-1-(3,5-bis(TRIFLUOROMETHYL)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-2,5-dihydro-5-oxo-1h-1,2,4-triazol-1-yl)phosphonic acid
(3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L-758298 [DBID]
MK-0517 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A morpholine derivative that is the (1<stereo>R</stereo>)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2<stereo>R</stereo>,3<stereo>S</stereo>)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]met hyl}-5-oxo-4,5-dihydro-1<element>H</element>-1,2,4-triazol-1-yl)phosphonic acid. ChEBI CHEBI:64321
    • Bio Activity:

      Fosaprepitant (L-758298) is a neurokinin-1 receptor antagonist for the prevention of chemotherapy-induced nausea and vomiting. MedChem Express
      Fosaprepitant (L-758298) is a neurokinin-1 receptor antagonist for the prevention of chemotherapy-induced nausea and vomiting.; IC50 Value:; Target: NK1 receptor; in vitro: Fosaprepitant (also known as MK-0517 and L-758,298) is a water-soluble phosphoryl prodrug for aprepitant, which, when administered intravenously, is converted to aprepitant within 30 min of intravenous administration via the action of ubiquitous phosphatases. MedChem Express HY-14407
      GPCR/G protein MedChem Express HY-14407
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-14407
      Neurokinin Receptor MedChem Express HY-14407

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 125.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 371.7±7.0 cm3

Click to predict properties on the Chemicalize site





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