3-{2-[(1S,5R,6S)-6-(4-Fluorophenyl)-3-Azabicyclo[3.2.0]Hept-3-Yl]Ethyl}-2,4(1H,3H)-Quinazolinedione

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Properties Simple | Detailed

Formula C22H22FN3O2++
IUPAC Name 3-[2-[(1s,3r,5r,6s)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]quinazoline-2,4-dione
Molecular Mass 379.427 g·mol−1
Heat of Formation -297.7 ± 16.7 kJ·mol−1
Dipole Moment 5.79 ± 1.08 D
Volume 437.79 Å 3
Surface Area 390.41 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -0.90 ± eV
Point Group Symmetry C1
Synonyms
  • ( )-3-(2-((1s,5r,6s)-6-(p-fluorophenyl)-3-azabicyclo(3.2.0)hept-3-yl)ethyl)-2,4(1h,3h)-quinazolinedione
  • 2,4(1h,3h)-quinazolinedione, 3-(2-((1s,5r,6s)-6-(4-fluorophenyl)-3-azabicyclo(3.2.0)hept-3-yl)ethyl)-
  • 3-[2-[(1r,5s,7s)-7-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1h-quinazoline-2,4-dione
  • 3-[2-[(1r,5s,7s)-7-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1h-quinazoline-2,4-quinone
  • balaperidone
  • belaperidone
  • lu 111995
  • lu-111995
CAS Number(s)
  • 156862-51-0
  • 208661-17-0
InChIKey XLJWJFKYRFPJSD-LZQZEXGQSA-N
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