(3Ar)-2-[(3S)-1-Azabicyclo[2.2.2]Oct-3-Yl]-2,3,3A,4,5,6-Hexahydro-1H-Benzo[De]Isoquinolin-1-One

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Properties Simple | Detailed

Formula C19H24N2O
IUPAC Name (3ar)-2-[(3s)-quinuclidin-3-yl]-3a,4,5,6-tetrahydro-3h-benzo[de]isoquinolin-1-one
Molecular Mass 296.407 g·mol−1
Heat of Formation -119.0 ± 16.7 kJ·mol−1
Dipole Moment 4.28 ± 1.08 D
Volume 364.82 Å 3
Surface Area 303.64 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy -0.23 ± eV
Point Group Symmetry C1
Synonyms
  • (s-(r*,r*))-2-(1-azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-1h-benz(de)isoquinolin-1-one
  • 1h-benz(de)isoquinolin-1-one, 2-(1-azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-, (s-(r*,r*))-
  • 2-(1-azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-1h-benz(de)isoquinolin-1-one
  • 2-qhbiqo
  • palonosetron
  • rs 25233-198
  • rs-25233-197
  • rs-25259-198
CAS Number(s)
  • 135729-61-2
InChIKey CPZBLNMUGSZIPR-DOTOQJQBSA-N
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