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

Systemtic Name: 2-[[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-1-ium-1-yl]methyl]-4-methyl-phthalazin-1-one Openeye Name: 2-[[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-1-ium-1-yl]methyl]-4-methyl-phthalazin-1-one CAS Name: 2-[[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazin-1-iumyl]methyl]-4-methyl-1-phthalazinone IUPAC Name: 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-ium-1-yl]methyl]-4-methylphthalazin-1-one Traditional Name: 2-[[4-(2-chloro-6-fluoro-benzyl)piperazin-1-ium-1-yl]methyl]-4-methyl-phthalazin-1-one Formula: C21H23ClFN4O+ MolecularWeight: 401.884923

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C2=CC=CC=C12)C[NH+]3CCN(CC3)CC4=C(C=CC=C4Cl)F

Isomeric SMILES

CC1=NN(C(=O)C2=CC=CC=C12)C[NH+]3CCN(CC3)CC4=C(C=CC=C4Cl)F

InChI

InChI=1S/C21H22ClFN4O/c1-15-16-5-2-3-6-17(16)21(28)27(24-15)14-26-11-9-25(10-12-26)13-18-19(22)7-4-8-20(18)23/h2-8H,9-14H2,1H3/p+1