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

Systemtic Name: methyl 2-[3-(hydroxymethyl)-6-(isoquinolin-1-ylcarbonylamino)-7-oxidanylidene-5,6-dihydro-2H-azepin-1-yl]ethanoate Openeye Name: methyl 2-[3-(hydroxymethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate CAS Name: 2-[3-(hydroxymethyl)-6-[[1-isoquinolinyl(oxo)methyl]amino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid methyl ester IUPAC Name: methyl 2-[3-(hydroxymethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate Traditional Name: 2-[6-(isoquinoline-1-carbonylamino)-7-keto-3-methylol-5,6-dihydro-2H-azepin-1-yl]acetic acid methyl ester Formula: C20H21N3O5 MolecularWeight: 383.39784

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O5/c1-28-17(25)11-23-10-13(12-24)6-7-16(20(23)27)22-19(26)18-15-5-3-2-4-14(15)8-9-21-18/h2-6,8-9,16,24H,7,10-12H2,1H3,(H,22,26)