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

Systemtic Name: 1-[(5S)-9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propan-2-yl-piperazin-4-ium Openeye Name: 1-[(5S)-9-fluoro-3-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-isopropyl-piperazin-4-ium CAS Name: 1-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propan-2-ylpiperazin-4-ium IUPAC Name: 1-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propan-2-ylpiperazin-4-ium Traditional Name: 1-[(5S)-9-fluoro-3-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-isopropyl-piperazin-4-ium Formula: C24H32FN2S+ MolecularWeight: 399.587683

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H31FN2S/c1-16(2)18-6-8-23-21(13-18)22(27-11-9-26(10-12-27)17(3)4)14-19-5-7-20(25)15-24(19)28-23/h5-8,13,15-17,22H,9-12,14H2,1-4H3/p+1/t22-/m0/s1