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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)SC3=C(CC2N4CC[NH+](CC4)C)C=CC(=C3)F

Isomeric SMILES

CCC1=CC2=C(C=C1)SC3=C(C[C@@H]2N4CC[NH+](CC4)C)C=CC(=C3)F

InChI

InChI=1S/C21H25FN2S/c1-3-15-4-7-20-18(12-15)19(24-10-8-23(2)9-11-24)13-16-5-6-17(22)14-21(16)25-20/h4-7,12,14,19H,3,8-11,13H2,1-2H3/p+1/t19-/m0/s1