methyl 2-[3-(benzamidomethyl)-6-(isoquinolin-1-ylcarbonylamino)-7-oxidanylidene-5,6-dihydro-2H-azepin-1-yl]ethanoate

Systemtic Name: methyl 2-[3-(benzamidomethyl)-6-(isoquinolin-1-ylcarbonylamino)-7-oxidanylidene-5,6-dihydro-2H-azepin-1-yl]ethanoate Openeye Name: methyl 2-[3-(benzamidomethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate CAS Name: 2-[3-(benzamidomethyl)-6-[[1-isoquinolinyl(oxo)methyl]amino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid methyl ester IUPAC Name: methyl 2-[3-(benzamidomethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate Traditional Name: 2-[3-(benzamidomethyl)-6-(isoquinoline-1-carbonylamino)-7-keto-5,6-dihydro-2H-azepin-1-yl]acetic acid methyl ester Formula: C27H26N4O5 MolecularWeight: 486.51914

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CN1CC(=CCC(C1=O)NC(=O)C2=NC=CC3=CC=CC=C32)CNC(=O)C4=CC=CC=C4

Isomeric SMILES

COC(=O)CN1CC(=CCC(C1=O)NC(=O)C2=NC=CC3=CC=CC=C32)CNC(=O)C4=CC=CC=C4

InChI

InChI=1S/C27H26N4O5/c1-36-23(32)17-31-16-18(15-29-25(33)20-8-3-2-4-9-20)11-12-22(27(31)35)30-26(34)24-21-10-6-5-7-19(21)13-14-28-24/h2-11,13-14,22H,12,15-17H2,1H3,(H,29,33)(H,30,34)