2-[[5-[(2-fluorophenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl]carbonylamino]ethyl-(phenylmethyl)-propan-2-yl-azanium

Systemtic Name: 2-[[5-[(2-fluorophenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl]carbonylamino]ethyl-(phenylmethyl)-propan-2-yl-azanium Openeye Name: benzyl-[2-[[5-[(2-fluorophenyl)methyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]-isopropyl-ammonium CAS Name: 2-[[[5-[(2-fluorophenyl)methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinyl]-oxomethyl]amino]ethyl-(phenylmethyl)-propan-2-ylammonium IUPAC Name: benzyl-[2-[[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]-propan-2-ylazanium Traditional Name: benzyl-[2-[[5-(2-fluorobenzyl)-6-keto-benzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]-isopropyl-ammonium Formula: C33H33FN3O2S+ MolecularWeight: 554.697423

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[NH+](CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2CC4=CC=CC=C4F)CC5=CC=CC=C5

Isomeric SMILES

CC(C)[NH+](CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2CC4=CC=CC=C4F)CC5=CC=CC=C5

InChI

InChI=1S/C33H32FN3O2S/c1-23(2)36(21-24-10-4-3-5-11-24)19-18-35-32(38)25-16-17-31-29(20-25)37(22-26-12-6-8-14-28(26)34)33(39)27-13-7-9-15-30(27)40-31/h3-17,20,23H,18-19,21-22H2,1-2H3,(H,35,38)/p+1