[4-(3,4-Difluorophenyl)-1-Piperazinyl]{(4S,4As,8Ar)-2-[(2S)-3-(6-Methoxy-3-Pyridinyl)-2-Methylpropyl]Decahydro-4-Isoquinolinyl}Methanone

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Properties Simple | Detailed

Formula C30H40F2N4O2
IUPAC Name [(4s,4as,8ar)-2-[(2s)-3-(6-methoxypyridin-3-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
Molecular Mass 526.661 g·mol−1
Heat of Formation -583.5 ± 16.7 kJ·mol−1
Dipole Moment 4.90 ± 1.08 D
Volume 648.33 Å 3
Surface Area 530.7 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy 2.66 ± eV
Point Group Symmetry C1
Synonyms
  • [(4s,4as,8ar)-2-[(2s)-3-(6-methoxy-3-pyridyl)-2-methyl-propyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
  • [(4s,4as,8ar)-2-[(2s)-3-(6-methoxy-3-pyridyl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)-1-piperazinyl]methanone
  • [(4s,4as,8ar)-2-[(2s)-3-(6-methoxypyridin-3-yl)-2-methyl-propyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
InChIKey RDSAUPRYZCQORM-BJTUFNSYSA-N
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