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

Systemtic Name: 1-[(5S)-9-chloranyl-3-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium Openeye Name: 1-[(5S)-9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium CAS Name: 1-[(5S)-9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazin-4-ium IUPAC Name: 1-[(5S)-9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazin-4-ium Traditional Name: 1-[(5S)-9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium Formula: C19H21ClFN2S+ MolecularWeight: 363.899843

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2CC3=C(C=C(C=C3)Cl)SC4=C2C=C(C=C4)F

Isomeric SMILES

C[NH+]1CCN(CC1)[C@H]2CC3=C(C=C(C=C3)Cl)SC4=C2C=C(C=C4)F

InChI

InChI=1S/C19H20ClFN2S/c1-22-6-8-23(9-7-22)17-10-13-2-3-14(20)11-19(13)24-18-5-4-15(21)12-16(17)18/h2-5,11-12,17H,6-10H2,1H3/p+1/t17-/m0/s1