3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

Systemtic Name: 3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide Openeye Name: 3-[2-(4-isoquinolyl)ethynyl]-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide CAS Name: 3-[2-(4-isoquinolinyl)ethynyl]-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name: 3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide Traditional Name: 3-[2-(4-isoquinolyl)ethynyl]-4-methyl-N-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide Formula: C33H31F3N4O MolecularWeight: 556.62065

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCCN(CC3)C)C(F)(F)F)C#CC4=CN=CC5=CC=CC=C54

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCCN(CC3)C)C(F)(F)F)C#CC4=CN=CC5=CC=CC=C54

InChI

InChI=1S/C33H31F3N4O/c1-23-8-9-25(18-24(23)10-11-27-21-37-20-26-6-3-4-7-30(26)27)32(41)38-29-13-12-28(31(19-29)33(34,35)36)22-40-15-5-14-39(2)16-17-40/h3-4,6-9,12-13,18-21H,5,14-17,22H2,1-2H3,(H,38,41)