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

Systemtic Name: 2-[3-(hydroxymethyl)-6-(isoquinolin-1-ylcarbonylamino)-7-oxidanylidene-5,6-dihydro-2H-azepin-1-yl]ethanoic acid Openeye Name: 2-[3-(hydroxymethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid CAS Name: 2-[3-(hydroxymethyl)-6-[[1-isoquinolinyl(oxo)methyl]amino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid IUPAC Name: 2-[3-(hydroxymethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid Traditional Name: 2-[6-(isoquinoline-1-carbonylamino)-7-keto-3-methylol-5,6-dihydro-2H-azepin-1-yl]acetic acid Formula: C19H19N3O5 MolecularWeight: 369.37126

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C(CN(C(=O)C1NC(=O)C2=NC=CC3=CC=CC=C32)CC(=O)O)CO

Isomeric SMILES

C1C=C(CN(C(=O)C1NC(=O)C2=NC=CC3=CC=CC=C32)CC(=O)O)CO

InChI

InChI=1S/C19H19N3O5/c23-11-12-5-6-15(19(27)22(9-12)10-16(24)25)21-18(26)17-14-4-2-1-3-13(14)7-8-20-17/h1-5,7-8,15,23H,6,9-11H2,(H,21,26)(H,24,25)