3-[[(3S)-3-[5-(4-fluorophenyl)-2-methyl-pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-6-methyl-chromen-4-one

Systemtic Name: 3-[[(3S)-3-[5-(4-fluorophenyl)-2-methyl-pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-6-methyl-chromen-4-one Openeye Name: 3-[[(3S)-3-[5-(4-fluorophenyl)-2-methyl-pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-6-methyl-chromen-4-one CAS Name: 3-[[(3S)-3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidin-1-iumyl]methyl]-6-methyl-1-benzopyran-4-one IUPAC Name: 3-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-6-methylchromen-4-one Traditional Name: 3-[[(3S)-3-[5-(4-fluorophenyl)-2-methyl-pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-6-methyl-chromone Formula: C27H27FN3O2+ MolecularWeight: 444.520583

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC=C(C2=O)C[NH+]3CCCC(C3)C4=NC(=NC=C4C5=CC=C(C=C5)F)C

Isomeric SMILES

CC1=CC2=C(C=C1)OC=C(C2=O)C[NH+]3CCC[C@@H](C3)C4=NC(=NC=C4C5=CC=C(C=C5)F)C

InChI

InChI=1S/C27H26FN3O2/c1-17-5-10-25-23(12-17)27(32)21(16-33-25)15-31-11-3-4-20(14-31)26-24(13-29-18(2)30-26)19-6-8-22(28)9-7-19/h5-10,12-13,16,20H,3-4,11,14-15H2,1-2H3/p+1/t20-/m0/s1