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

Systemtic Name: 2-[6-(isoquinolin-1-ylcarbonylamino)-7-oxidanylidene-5,6-dihydro-2H-azepin-1-yl]ethanoic acid Openeye Name: 2-[6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid CAS Name: 2-[6-[[1-isoquinolinyl(oxo)methyl]amino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid IUPAC Name: 2-[6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid Traditional Name: 2-[6-(isoquinoline-1-carbonylamino)-7-keto-5,6-dihydro-2H-azepin-1-yl]acetic acid Formula: C18H17N3O4 MolecularWeight: 339.34528

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H17N3O4/c22-15(23)11-21-10-4-3-7-14(18(21)25)20-17(24)16-13-6-2-1-5-12(13)8-9-19-16/h1-6,8-9,14H,7,10-11H2,(H,20,24)(H,22,23)