ChemSpider 2D Image | 8-Cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-{2-[1-(3-oxetanyl)-1,2,3,6-tetrahydro-4-pyridinyl]octahydro-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl]-3,4-dihydro-1,4-benzoxazepin-5(2H)-one | C34H40F2N4O4

8-Cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-{2-[1-(3-oxetanyl)-1,2,3,6-tetrahydro-4-pyridinyl]octahydro-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl]-3,4-dihydro-1,4-benzoxazepin-5(2H)-one

  • Molecular FormulaC34H40F2N4O4
  • Average mass606.703 Da
  • Monoisotopic mass606.301758 Da
  • ChemSpider ID129148491

More details:

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

1,4-Benzoxazepin-5(2H)-one, 8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[octahydro-2-[1,2,3,6-tetrahydro-1-(3-oxetanyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-3,4-dihydro- [ACD/Index Name]
8-Cyclopropyl-6-fluor-4-[5-fluor-2-(hydroxymethyl)-3-{2-[1-(3-oxetanyl)-1,2,3,6-tetrahydro-4-pyridinyl]octahydro-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl]-3,4-dihydro-1,4-benzoxazepin-5(2H)-on [German] [ACD/IUPAC Name]
8-Cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-{2-[1-(3-oxetanyl)-1,2,3,6-tetrahydro-4-pyridinyl]octahydro-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl]-3,4-dihydro-1,4-benzoxazepin-5(2H)-one [ACD/IUPAC Name]
8-Cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxyméthyl)-3-{2-[1-(3-oxétanyl)-1,2,3,6-tétrahydro-4-pyridinyl]octahydro-1H-pyrrolo[2,3-b]pyridin-4-yl}phényl]-3,4-dihydro-1,4-benzoxazépin-5(2H)-one [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 786.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.9±3.0 kJ/mol
Flash Point: 429.1±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 159.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.67
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 452.6±3.0 cm3

Click to predict properties on the Chemicalize site


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