N~2~-[(2S)-2-(3,5-Difluorophenyl)-2-Hydroxyacetyl]-N-[(7S)-5-Methyl-6-Oxo-6,7-Dihydro-5H-Dibenzo[B,D]Azepin-7-Yl]-L-Alaninamide

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Properties Simple | Detailed

Formula C26H23F2N3O4
IUPAC Name (2s)-2-[[(2s)-2-(3,5-difluorophenyl)-2-hydroxy-acetyl]amino]-n-[(7s)-5-methyl-6-oxo-7h-benzo[d][1]benzazepin-7-yl]propanamide
Molecular Mass 479.475 g·mol−1
Heat of Formation -816.9 ± 16.7 kJ·mol−1
Dipole Moment 4.57 ± 1.08 D
Volume 552.58 Å 3
Surface Area 447.22 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy -0.63 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(2s)-2-(3,5-difluorophenyl)-2-hydroxy-1-oxoethyl]amino]-n-[(7s)-5-methyl-6-oxo-7h-benzo[d][1]benzazepin-7-yl]propanamide
  • (2s)-2-[[(2s)-2-(3,5-difluorophenyl)-2-hydroxy-acetyl]amino]-n-[(7s)-5-methyl-6-oxo-7h-benzo[d][1]benzazepin-7-yl]propanamide
  • (2s)-2-[[(2s)-2-(3,5-difluorophenyl)-2-hydroxy-acetyl]amino]-n-[(7s)-6-keto-5-methyl-7h-benzo[d][1]benzazepin-7-yl]propionamide
  • (2s)-2-[[(2s)-2-(3,5-difluorophenyl)-2-hydroxy-ethanoyl]amino]-n-[(7s)-5-methyl-6-oxo-7h-benzo[d][1]benzazepin-7-yl]propanamide
  • (2s)-2-[[(2s)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-n-[(7s)-5-methyl-6-oxo-7h-benzo[d][1]benzazepin-7-yl]propanamide
InChIKey ULSSJYNJIZWPSB-CVRXJBIPSA-N
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