2-{4-[(10S)-3-Fluoro-8-Isopropyl-10,11-Dihydrodibenzo[B,F]Thiepin-10-Yl]-1-Piperazinyl}Ethanol

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Properties Simple | Detailed

Formula C23H29FN2OS
IUPAC Name 2-[4-[(5s)-9-fluoro-3-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
Molecular Mass 400.553 g·mol−1
Heat of Formation -207.6 ± 16.7 kJ·mol−1
Dipole Moment 5.46 ± 1.08 D
Volume 491.24 Å 3
Surface Area 394.99 Å 2
HOMO Energy -8.04 ± 0.55 eV
LUMO Energy -0.29 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[4-[(6s)-2-fluoro-8-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-1-piperazinyl]ethanol
  • 2-[4-[(6s)-2-fluoro-8-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethanol
  • 2-[4-[(6s)-2-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethanol
InChIKey XDBMBHVYXPBOPL-NRFANRHFSA-N
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