1-[(5S)-9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium

Systemtic Name: 1-[(5S)-9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium Openeye Name: 1-[(5S)-9-fluoro-3-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium CAS Name: 1-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium IUPAC Name: 1-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium Traditional Name: 1-[(5S)-9-fluoro-3-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium Formula: C21H26FN2S+ MolecularWeight: 357.507943

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CC[NH2+]CC4)C=CC(=C3)F

Isomeric SMILES

CC(C)C1=CC2=C(C=C1)SC3=C(C[C@@H]2N4CC[NH2+]CC4)C=CC(=C3)F

InChI

InChI=1S/C21H25FN2S/c1-14(2)15-4-6-20-18(11-15)19(24-9-7-23-8-10-24)12-16-3-5-17(22)13-21(16)25-20/h3-6,11,13-14,19,23H,7-10,12H2,1-2H3/p+1/t19-/m0/s1