1-[(5R)-3-ethyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium

Systemtic Name: 1-[(5R)-3-ethyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium Openeye Name: 1-[(5R)-3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium CAS Name: 1-[(5R)-3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium IUPAC Name: 1-[(5R)-3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium Traditional Name: 1-[(5R)-3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium Formula: C21H27FN2S+2 MolecularWeight: 358.515883

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)SC3=C(CC2[NH+]4CC[NH+](CC4)C)C=CC(=C3)F

Isomeric SMILES

CCC1=CC2=C(C=C1)SC3=C(C[C@H]2[NH+]4CC[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+2/t19-/m1/s1