4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one; ethanoic acid

Systemtic Name: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one; ethanoic acid Openeye Name: acetic acid; 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one CAS Name: acetic acid; 4-[(4-chlorophenyl)methyl]-2-(1-methyl-4-azepanyl)-1-phthalazinone IUPAC Name: acetic acid; 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one Traditional Name: acetic acid; 4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1-one Formula: C24H28ClN3O3 MolecularWeight: 441.95042

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl

Isomeric SMILES

CC(=O)O.CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H24ClN3O.C2H4O2/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;1-2(3)4/h2-3,6-11,18H,4-5,12-15H2,1H3;1H3,(H,3,4)