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

Systemtic Name: 3-[4-[(3-fluoranyl-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]carbonylchromen-2-one Openeye Name: 3-[4-[(3-fluoro-4-methoxy-phenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one CAS Name: 3-[[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]-1-benzopyran-2-one IUPAC Name: 3-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one Traditional Name: 3-[4-(3-fluoro-4-methoxy-benzyl)piperazin-4-ium-1-carbonyl]coumarin Formula: C22H22FN2O4+ MolecularWeight: 397.419483

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C(=O)C3=CC4=CC=CC=C4OC3=O)F

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C(=O)C3=CC4=CC=CC=C4OC3=O)F

InChI

InChI=1S/C22H21FN2O4/c1-28-20-7-6-15(12-18(20)23)14-24-8-10-25(11-9-24)21(26)17-13-16-4-2-3-5-19(16)29-22(17)27/h2-7,12-13H,8-11,14H2,1H3/p+1