Found 1 result

Search term: ACFBKRAWAGNCMP-DEOSSOPVSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (6S)-8-[8-Fluoro-6-(2-methyl-2-propanyl)-1-oxo-2(1H)-phthalazinyl]-6-hydroxy-4-methyl-2-{[5-(4-morpholinylcarbonyl)-2-pyridinyl]amino}-4,5,6,7-tetrahydro-3H-benzo[3,4]cyclohepta[1,2-b]pyridin-3-one | C37H37FN6O5

(6S)-8-[8-Fluoro-6-(2-methyl-2-propanyl)-1-oxo-2(1H)-phthalazinyl]-6-hydroxy-4-methyl-2-{[5-(4-morpholinylcarbonyl)-2-pyridinyl]amino}-4,5,6,7-tetrahydro-3H-benzo[3,4]cyclohepta[1,2-b]pyridin-3-one

  • Molecular FormulaC37H37FN6O5
  • Average mass664.725 Da
  • Monoisotopic mass664.280945 Da
  • ChemSpider ID129144688

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6S)-8-[8-Fluor-6-(2-methyl-2-propanyl)-1-oxo-2(1H)-phthalazinyl]-6-hydroxy-4-methyl-2-{[5-(4-morpholinylcarbonyl)-2-pyridinyl]amino}-4,5,6,7-tetrahydro-3H-benzo[3,4]cyclohepta[1,2-b]pyridin-3-on [German] [ACD/IUPAC Name]
(6S)-8-[8-Fluoro-6-(2-méthyl-2-propanyl)-1-oxo-2(1H)-phtalazinyl]-6-hydroxy-4-méthyl-2-{[5-(4-morpholinylcarbonyl)-2-pyridinyl]amino}-4,5,6,7-tétrahydro-3H-benzo[3,4]cyclohepta[1,2-b]pyridin-3-one [French] [ACD/IUPAC Name]
(6S)-8-[8-Fluoro-6-(2-methyl-2-propanyl)-1-oxo-2(1H)-phthalazinyl]-6-hydroxy-4-methyl-2-{[5-(4-morpholinylcarbonyl)-2-pyridinyl]amino}-4,5,6,7-tetrahydro-3H-benzo[3,4]cyclohepta[1,2-b]pyridin-3-one [ACD/IUPAC Name]
3H-Benzo[3,4]cyclohepta[1,2-b]pyridin-3-one, 8-[6-(1,1-dimethylethyl)-8-fluoro-1-oxo-2(1H)-phthalazinyl]-4,5,6,7-tetrahydro-6-hydroxy-4-methyl-2-[[5-(4-morpholinylcarbonyl)-2-pyridinyl]amino]-, (6S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4468226/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 942.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.7±3.0 kJ/mol
Flash Point: 523.8±37.1 °C
Index of Refraction: 1.688
Molar Refractivity: 180.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.46
ACD/KOC (pH 5.5): 426.68
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.22
ACD/KOC (pH 7.4): 436.34
Polar Surface Area: 128 Å2
Polarizability: 71.6±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 474.0±7.0 cm3

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