4-[(3,4-dichlorophenyl)methyl]-2-(1-phenethylazepan-4-yl)phthalazin-1-one; ethanedioic acid

Systemtic Name: 4-[(3,4-dichlorophenyl)methyl]-2-(1-phenethylazepan-4-yl)phthalazin-1-one; ethanedioic acid Openeye Name: 4-[(3,4-dichlorophenyl)methyl]-2-(1-phenethylazepan-4-yl)phthalazin-1-one; oxalic acid CAS Name: 4-[(3,4-dichlorophenyl)methyl]-2-(1-phenethyl-4-azepanyl)-1-phthalazinone; oxalic acid IUPAC Name: 4-[(3,4-dichlorophenyl)methyl]-2-(1-phenethylazepan-4-yl)phthalazin-1-one; oxalic acid Traditional Name: 4-(3,4-dichlorobenzyl)-2-(1-phenethylazepan-4-yl)phthalazin-1-one; oxalic acid Formula: C31H31Cl2N3O5 MolecularWeight: 596.50094

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCN(C1)CCC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC(=C(C=C5)Cl)Cl.C(=O)(C(=O)O)O

Isomeric SMILES

C1CC(CCN(C1)CCC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC(=C(C=C5)Cl)Cl.C(=O)(C(=O)O)O

InChI

InChI=1S/C29H29Cl2N3O.C2H2O4/c30-26-13-12-22(19-27(26)31)20-28-24-10-4-5-11-25(24)29(35)34(32-28)23-9-6-16-33(18-15-23)17-14-21-7-2-1-3-8-21;3-1(4)2(5)6/h1-5,7-8,10-13,19,23H,6,9,14-18,20H2;(H,3,4)(H,5,6)