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

Systemtic Name: 1-[(5S)-2-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium Openeye Name: 1-[(5S)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium CAS Name: 1-[(5S)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazin-4-ium IUPAC Name: 1-[(5S)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazin-4-ium Traditional Name: 1-[(5S)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium Formula: C19H22FN2S+ MolecularWeight: 329.454783

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC(=C4)F

Isomeric SMILES

C[NH+]1CCN(CC1)[C@H]2CC3=CC=CC=C3SC4=C2C=CC(=C4)F

InChI

InChI=1S/C19H21FN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-13-15(20)6-7-16(17)19/h2-7,13,17H,8-12H2,1H3/p+1/t17-/m0/s1