1-[4-(4-oxidanylidene-3H-phthalazin-1-yl)phenyl]azepane-2-carboxylic acid

Systemtic Name: 1-[4-(4-oxidanylidene-3H-phthalazin-1-yl)phenyl]azepane-2-carboxylic acid Openeye Name: 1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]azepane-2-carboxylic acid CAS Name: 1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2-azepanecarboxylic acid IUPAC Name: 1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]azepane-2-carboxylic acid Traditional Name: 1-[4-(4-keto-3H-phthalazin-1-yl)phenyl]azepane-2-carboxylic acid Formula: C21H21N3O3 MolecularWeight: 363.40974

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(N(CC1)C2=CC=C(C=C2)C3=NNC(=O)C4=CC=CC=C43)C(=O)O

Isomeric SMILES

C1CCC(N(CC1)C2=CC=C(C=C2)C3=NNC(=O)C4=CC=CC=C43)C(=O)O

InChI

InChI=1S/C21H21N3O3/c25-20-17-7-4-3-6-16(17)19(22-23-20)14-9-11-15(12-10-14)24-13-5-1-2-8-18(24)21(26)27/h3-4,6-7,9-12,18H,1-2,5,8,13H2,(H,23,25)(H,26,27)