1-(2-fluoranyl-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid

Systemtic Name: 1-(2-fluoranyl-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid Openeye Name: 1-(2-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid CAS Name: 1-(2-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid IUPAC Name: 1-(2-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid Traditional Name: 1-(2-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; mesylic acid Formula: C22H31FN2O6S3 MolecularWeight: 534.684743

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)C(CC3=CC=CC=C3S2)N4CCN(CC4)C)F.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

CC1=C(C=C2C(=C1)C(CC3=CC=CC=C3S2)N4CCN(CC4)C)F.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C20H23FN2S.2CH4O3S/c1-14-11-16-18(23-9-7-22(2)8-10-23)12-15-5-3-4-6-19(15)24-20(16)13-17(14)21;2*1-5(2,3)4/h3-6,11,13,18H,7-10,12H2,1-2H3;2*1H3,(H,2,3,4)