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

Systemtic Name: 1-[3-chloranyl-4-(4-oxidanylidene-3H-phthalazin-1-yl)phenyl]azepane-2-carboxylic acid Openeye Name: 1-[3-chloro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]azepane-2-carboxylic acid CAS Name: 1-[3-chloro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2-azepanecarboxylic acid IUPAC Name: 1-[3-chloro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]azepane-2-carboxylic acid Traditional Name: 1-[3-chloro-4-(4-keto-3H-phthalazin-1-yl)phenyl]azepane-2-carboxylic acid Formula: C21H20ClN3O3 MolecularWeight: 397.8548

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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)Cl)C(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C21H20ClN3O3/c22-17-12-13(25-11-5-1-2-8-18(25)21(27)28)9-10-16(17)19-14-6-3-4-7-15(14)20(26)24-23-19/h3-4,6-7,9-10,12,18H,1-2,5,8,11H2,(H,24,26)(H,27,28)