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

Systemtic Name: methyl 2-[3-(aminomethyl)-6-(isoquinolin-1-ylcarbonylamino)-7-oxidanylidene-5,6-dihydro-2H-azepin-1-yl]ethanoate Openeye Name: methyl 2-[3-(aminomethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate CAS Name: 2-[3-(aminomethyl)-6-[[1-isoquinolinyl(oxo)methyl]amino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid methyl ester IUPAC Name: methyl 2-[3-(aminomethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate Traditional Name: 2-[3-(aminomethyl)-6-(isoquinoline-1-carbonylamino)-7-keto-5,6-dihydro-2H-azepin-1-yl]acetic acid methyl ester Formula: C20H22N4O4 MolecularWeight: 382.41308

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N4O4/c1-28-17(25)12-24-11-13(10-21)6-7-16(20(24)27)23-19(26)18-15-5-3-2-4-14(15)8-9-22-18/h2-6,8-9,16H,7,10-12,21H2,1H3,(H,23,26)