N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-[2-[(4-fluorophenyl)amino]-2-oxidanylidene-ethyl]piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-[2-[(4-fluorophenyl)amino]-2-oxidanylidene-ethyl]piperazin-1-ium-1-yl]ethanamide Openeye Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-[2-(4-fluoroanilino)-2-oxo-ethyl]piperazin-1-ium-1-yl]acetamide CAS Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-ium-1-yl]acetamide Traditional Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-[2-(4-fluoroanilino)-2-keto-ethyl]piperazin-1-ium-1-yl]acetamide Formula: C23H28FN4O4+ MolecularWeight: 443.491223

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)NCC2COC3=CC=CC=C3O2)CC(=O)NC4=CC=C(C=C4)F

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)NC[C@H]2COC3=CC=CC=C3O2)CC(=O)NC4=CC=C(C=C4)F

InChI

InChI=1S/C23H27FN4O4/c24-17-5-7-18(8-6-17)26-23(30)15-28-11-9-27(10-12-28)14-22(29)25-13-19-16-31-20-3-1-2-4-21(20)32-19/h1-8,19H,9-16H2,(H,25,29)(H,26,30)/p+1/t19-/m0/s1