Found 1 result

Search term: C[C@H](NC(=O)CN1CCc2cccc3C(=O)NC[C@H]1c23)C(=O)N1CCC(=CC1)c1ccc(F)cc1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | N-{(2S)-1-[4-(4-Fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-1-oxo-2-propanyl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide | C27H29FN4O3

N-{(2S)-1-[4-(4-Fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-1-oxo-2-propanyl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide

  • Molecular FormulaC27H29FN4O3
  • Average mass476.543 Da
  • Monoisotopic mass476.222382 Da
  • ChemSpider ID35033541

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1H-Benzo[de][1,7]naphthyridine-1-acetamide, N-[(1S)-2-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-1-methyl-2-oxoethyl]-2,3,7,8,9,9a-hexahydro-7-oxo-, (9aR)- [ACD/Index Name]
N-{(2S)-1-[4-(4-Fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-1-oxo-2-propanyl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide [ACD/IUPAC Name]
N-{(2S)-1-[4-(4-Fluorophényl)-3,6-dihydro-1(2H)-pyridinyl]-1-oxo-2-propanyl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphtyridin-1-yl]acétamide [French] [ACD/IUPAC Name]
N-{(2s)-1-[4-(4-Fluorophenyl)-3,6-Dihydropyridin-1(2h)-Yl]-1-Oxopropan-2-Yl}-2-[(9ar)-7-Oxo-2,3,7,8,9,9a-Hexahydro-1h-Benzo[de][1,7]naphthyridin-1-Yl]acetamide
N-{(2S)-1-[4-(4-Fluorphenyl)-3,6-dihydro-1(2H)-pyridinyl]-1-oxo-2-propanyl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamid [German] [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: 774.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 421.9±32.9 °C
Index of Refraction: 1.606
Molar Refractivity: 128.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 43.66
ACD/KOC (pH 5.5): 473.42
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.22
ACD/KOC (pH 7.4): 653.09
Polar Surface Area: 82 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 371.8±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement