1-[(3-chloranyl-4-methoxy-phenyl)methylamino]-3-fluoranyl-3-(hydroxymethyl)-1-pyrrol-1-yl-2,4-dihydrophthalazin-3-ium-6-carbonitrile

Systemtic Name: 1-[(3-chloranyl-4-methoxy-phenyl)methylamino]-3-fluoranyl-3-(hydroxymethyl)-1-pyrrol-1-yl-2,4-dihydrophthalazin-3-ium-6-carbonitrile Openeye Name: 1-[(3-chloro-4-methoxy-phenyl)methylamino]-3-fluoro-3-(hydroxymethyl)-1-pyrrol-1-yl-2,4-dihydrophthalazin-3-ium-6-carbonitrile CAS Name: 1-[(3-chloro-4-methoxyphenyl)methylamino]-3-fluoro-3-(hydroxymethyl)-1-(1-pyrrolyl)-2,4-dihydrophthalazin-3-ium-6-carbonitrile IUPAC Name: 1-[(3-chloro-4-methoxyphenyl)methylamino]-3-fluoro-3-(hydroxymethyl)-1-pyrrol-1-yl-2,4-dihydrophthalazin-3-ium-6-carbonitrile Traditional Name: 1-[(3-chloro-4-methoxy-benzyl)amino]-3-fluoro-3-methylol-1-pyrrol-1-yl-2,4-dihydrophthalazin-3-ium-6-carbonitrile Formula: C22H22ClFN5O2+ MolecularWeight: 442.893783

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC2(C3=C(C[N+](N2)(CO)F)C=C(C=C3)C#N)N4C=CC=C4)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)CNC2(C3=C(C[N+](N2)(CO)F)C=C(C=C3)C#N)N4C=CC=C4)Cl

InChI

InChI=1S/C22H22ClFN5O2/c1-31-21-7-5-17(11-20(21)23)13-26-22(28-8-2-3-9-28)19-6-4-16(12-25)10-18(19)14-29(24,15-30)27-22/h2-11,26-27,30H,13-15H2,1H3/q+1