2-[[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-1-ium-1-yl]methyl]phthalazin-1-one

Systemtic Name: 2-[[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-1-ium-1-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 2-[[4-(2-chloro-6-fluoro-benzyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one Formula: C20H21ClFN4O+ MolecularWeight: 387.858343

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3C=N2)CC4=C(C=CC=C4Cl)F

Isomeric SMILES

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3C=N2)CC4=C(C=CC=C4Cl)F

InChI

InChI=1S/C20H20ClFN4O/c21-18-6-3-7-19(22)17(18)13-24-8-10-25(11-9-24)14-26-20(27)16-5-2-1-4-15(16)12-23-26/h1-7,12H,8-11,13-14H2/p+1