ChemSpider 2D Image | (2S,6R)-11-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)propanoyl]-4-[(1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.0~2,6~]icosa-1(20),16,18-trien-7-one | C31H38N6O5

(2S,6R)-11-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)propanoyl]-4-[(1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

  • Molecular FormulaC31H38N6O5
  • Average mass574.671 Da
  • Monoisotopic mass574.290344 Da
  • ChemSpider ID107755954

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,6R)-11-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)propanoyl]-4-[(1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-on [German] [ACD/IUPAC Name]
(2S,6R)-11-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)propanoyl]-4-[(1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one [ACD/IUPAC Name]
(2S,6R)-11-[3-(3,5-Diméthyl-1H-pyrazol-1-yl)propanoyl]-4-[(1-méthyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trién-7-one [French] [ACD/IUPAC Name]
1H-17,13-Methenopyrrolo[3,4-j][1,5,8]oxadiazacyclohexadecin-4(5H)-one, 2-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbonyl]-8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-oxopropyl]-2,3,3a,6,7,8,9,10,11,17a-de cahydro-, (3aR,17aS)- [ACD/Index 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: 877.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.6±3.0 kJ/mol
Flash Point: 484.7±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 158.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.02
ACD/KOC (pH 5.5): 76.61
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.03
ACD/KOC (pH 7.4): 76.92
Polar Surface Area: 117 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 433.7±7.0 cm3

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