ChemSpider 2D Image | (2S,6R)-10-(4-Chloro-2-fluorobenzoyl)-4-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.0~2,6~]nonadeca-1(19),15,17-trien-8-one | C29H31ClFN5O5

(2S,6R)-10-(4-Chloro-2-fluorobenzoyl)-4-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one

  • Molecular FormulaC29H31ClFN5O5
  • Average mass584.038 Da
  • Monoisotopic mass583.199768 Da
  • ChemSpider ID114822776

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,6R)-10-(4-Chlor-2-fluorbenzoyl)-4-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-on [German] [ACD/IUPAC Name]
(2S,6R)-10-(4-Chloro-2-fluorobenzoyl)-4-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one [ACD/IUPAC Name]
(2S,6R)-10-(4-Chloro-2-fluorobenzoyl)-4-[(1,5-diméthyl-1H-pyrazol-3-yl)carbonyl]-16-méthoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadéca-1(19),15,17-trién-8-one [French] [ACD/IUPAC Name]
9,13-Metheno-13H-pyrrolo[3,4-i][1,5,8]oxadiazacyclopentadecin-2(3H)-one, 4-(4-chloro-2-fluorobenzoyl)-15-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-1,4,5,6,7,13a,14,15,16,16a-decahydro-10-methoxy-, (13a S,16aR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 831.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.9±3.0 kJ/mol
Flash Point: 456.8±34.3 °C
Index of Refraction: 1.652
Molar Refractivity: 150.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.99
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.67
ACD/KOC (pH 5.5): 120.49
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.67
ACD/KOC (pH 7.4): 120.50
Polar Surface Area: 106 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 412.2±7.0 cm3

Click to predict properties on the Chemicalize site


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