4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one hydrate

Systemtic Name: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one hydrate Openeye Name: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one hydrate CAS Name: 4-[(4-chlorophenyl)methyl]-2-(1-methyl-4-azepanyl)-1-phthalazinone hydrate IUPAC Name: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one hydrate Traditional Name: 4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1-one hydrate Formula: C22H26ClN3O2 MolecularWeight: 399.91374

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24ClN3O.H2O/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;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H2