9-[3-butyl-2-[(3-fluorophenyl)methyl]-1-oxidanylidene-3-piperazin-1-yl-4H-isoquinolin-4-yl]-N-ethyl-thioxanthene-9-carboxamide

Systemtic Name: 9-[3-butyl-2-[(3-fluorophenyl)methyl]-1-oxidanylidene-3-piperazin-1-yl-4H-isoquinolin-4-yl]-N-ethyl-thioxanthene-9-carboxamide Openeye Name: 9-[3-butyl-2-[(3-fluorophenyl)methyl]-1-oxo-3-piperazin-1-yl-4H-isoquinolin-4-yl]-N-ethyl-thioxanthene-9-carboxamide CAS Name: 9-[3-butyl-2-[(3-fluorophenyl)methyl]-1-oxo-3-(1-piperazinyl)-4H-isoquinolin-4-yl]-N-ethyl-9-thioxanthenecarboxamide IUPAC Name: 9-[3-butyl-2-[(3-fluorophenyl)methyl]-1-oxo-3-piperazin-1-yl-4H-isoquinolin-4-yl]-N-ethylthioxanthene-9-carboxamide Traditional Name: 9-[3-butyl-2-(3-fluorobenzyl)-1-keto-3-piperazino-4H-isoquinolin-4-yl]-N-ethyl-thioxanthene-9-carboxamide Formula: C40H43FN4O2S MolecularWeight: 662.858423

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(C(C2=CC=CC=C2C(=O)N1CC3=CC(=CC=C3)F)C4(C5=CC=CC=C5SC6=CC=CC=C64)C(=O)NCC)N7CCNCC7

Isomeric SMILES

CCCCC1(C(C2=CC=CC=C2C(=O)N1CC3=CC(=CC=C3)F)C4(C5=CC=CC=C5SC6=CC=CC=C64)C(=O)NCC)N7CCNCC7

InChI

InChI=1S/C40H43FN4O2S/c1-3-5-21-39(44-24-22-42-23-25-44)36(30-15-6-7-16-31(30)37(46)45(39)27-28-13-12-14-29(41)26-28)40(38(47)43-4-2)32-17-8-10-19-34(32)48-35-20-11-9-18-33(35)40/h6-20,26,36,42H,3-5,21-25,27H2,1-2H3,(H,43,47)