ChemSpider 2D Image | 1-{[(7S)-4-Chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydroazepino[3,4-e]indazol-7-yl]acetyl}-1'H-spiro[piperidine-4,4'-quinazolin]-2'(3'H)-one | C27H26ClF3N6O3

1-{[(7S)-4-Chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydroazepino[3,4-e]indazol-7-yl]acetyl}-1'H-spiro[piperidine-4,4'-quinazolin]-2'(3'H)-one

  • Molecular FormulaC27H26ClF3N6O3
  • Average mass574.982 Da
  • Monoisotopic mass574.170715 Da
  • ChemSpider ID10151765

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{[(7S)-4-Chlor-8-oxo-9-(2,2,2-trifluorethyl)-3,6,7,8,9,10-hexahydroazepino[3,4-e]indazol-7-yl]acetyl}-1'H-spiro[piperidine-4,4'-quinazolin]-2'(3'H)-on [German] [ACD/IUPAC Name]
1-{[(7S)-4-Chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydroazepino[3,4-e]indazol-7-yl]acetyl}-1'H-spiro[piperidine-4,4'-quinazolin]-2'(3'H)-one [ACD/IUPAC Name]
1-{2-[(7S)-4-Chloro-8-oxo-9-(2,2,2-trifluoroéthyl)-3,6,7,8,9,10-hexahydroazépino[3,4-e]indazol-7-yl]acétyl}-1'H-spiro[piperidine-4,4'-quinazolin]-2'(3'H)-one [French] [ACD/IUPAC Name]
Spiro[piperidine-4,4'(1'H)-quinazolin]-2'(3'H)-one, 1-[2-[(7S)-4-chloro-3,6,7,8,9,10-hexahydro-8-oxo-9-(2,2,2-trifluoroethyl)azepino[3,4-e]indazol-7-yl]acetyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 788.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.7±3.0 kJ/mol
Flash Point: 430.7±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 140.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 552.22
ACD/KOC (pH 5.5): 3192.43
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 552.19
ACD/KOC (pH 7.4): 3192.26
Polar Surface Area: 110 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 73.6±5.0 dyne/cm
Molar Volume: 371.5±5.0 cm3

Click to predict properties on the Chemicalize site


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