(3S)-6-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]carbonyl-3-phenyl-3,4-dihydroisochromen-1-one

Systemtic Name: (3S)-6-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]carbonyl-3-phenyl-3,4-dihydroisochromen-1-one Openeye Name: (3S)-6-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]-3-phenyl-isochroman-1-one CAS Name: (3S)-6-[[4-[(2-fluorophenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]-3-phenyl-3,4-dihydro-1H-2-benzopyran-1-one IUPAC Name: (3S)-6-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one Traditional Name: (3S)-6-[4-(2-fluorobenzyl)piperazin-4-ium-1-carbonyl]-3-phenyl-isochroman-1-one Formula: C27H26FN2O3+ MolecularWeight: 445.505343

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2F)C(=O)C3=CC4=C(C=C3)C(=O)OC(C4)C5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2F)C(=O)C3=CC4=C(C=C3)C(=O)O[C@@H](C4)C5=CC=CC=C5

InChI

InChI=1S/C27H25FN2O3/c28-24-9-5-4-8-21(24)18-29-12-14-30(15-13-29)26(31)20-10-11-23-22(16-20)17-25(33-27(23)32)19-6-2-1-3-7-19/h1-11,16,25H,12-15,17-18H2/p+1/t25-/m0/s1