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Search term: XYDGOXJJDFKAAT-QFQXNSOFSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-{[(2R,5R)-1-{2-[6-(4-Fluorobenzyl)-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl}-5-methyl-2-piperazinyl]methyl}-1-isoindolinone | C32H36FN5O2

2-{[(2R,5R)-1-{2-[6-(4-Fluorobenzyl)-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl}-5-methyl-2-piperazinyl]methyl}-1-isoindolinone

  • Molecular FormulaC32H36FN5O2
  • Average mass541.659 Da
  • Monoisotopic mass541.285278 Da
  • ChemSpider ID90657786

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1H-Isoindol-1-one, 2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-2,3-dihydro-3,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-2-piperazinyl]methyl]-2,3-dihydro- [ACD/Index Name]
2-{[(2R,5R)-1-{2-[6-(4-Fluorbenzyl)-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl}-5-methyl-2-piperazinyl]methyl}-1-isoindolinon [German] [ACD/IUPAC Name]
2-{[(2R,5R)-1-{2-[6-(4-Fluorobenzyl)-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl}-5-methyl-2-piperazinyl]methyl}-1-isoindolinone [ACD/IUPAC Name]
2-{[(2R,5R)-1-{2-[6-(4-Fluorobenzyl)-3,3-diméthyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoéthyl}-5-méthyl-2-pipérazinyl]méthyl}-1-isoindolinone [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 762.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 415.2±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 151.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.27
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 34.49
ACD/KOC (pH 7.4): 199.86
Polar Surface Area: 69 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 445.4±3.0 cm3

Click to predict properties on the Chemicalize site


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