4-[4-[(3-fluoranyl-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]carbonyl-2-(phenylmethyl)phthalazin-1-one

Systemtic Name: 4-[4-[(3-fluoranyl-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]carbonyl-2-(phenylmethyl)phthalazin-1-one Openeye Name: 2-benzyl-4-[4-[(3-fluoro-4-methoxy-phenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one CAS Name: 4-[[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]-2-(phenylmethyl)-1-phthalazinone IUPAC Name: 2-benzyl-4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one Traditional Name: 2-benzyl-4-[4-(3-fluoro-4-methoxy-benzyl)piperazin-4-ium-1-carbonyl]phthalazin-1-one Formula: C28H28FN4O3+ MolecularWeight: 487.545323

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C(=O)C3=NN(C(=O)C4=CC=CC=C43)CC5=CC=CC=C5)F

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C(=O)C3=NN(C(=O)C4=CC=CC=C43)CC5=CC=CC=C5)F

InChI

InChI=1S/C28H27FN4O3/c1-36-25-12-11-21(17-24(25)29)18-31-13-15-32(16-14-31)28(35)26-22-9-5-6-10-23(22)27(34)33(30-26)19-20-7-3-2-4-8-20/h2-12,17H,13-16,18-19H2,1H3/p+1