[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 2-azanyl-4-fluoranyl-benzoate

Systemtic Name: [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 2-azanyl-4-fluoranyl-benzoate Openeye Name: [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-ethyl] 2-amino-4-fluoro-benzoate CAS Name: 2-amino-4-fluorobenzoic acid [2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate Traditional Name: 2-amino-4-fluoro-benzoic acid [2-keto-2-(4-piperonylpiperazino)ethyl] ester Formula: C21H22FN3O5 MolecularWeight: 415.414883

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC(=O)C4=C(C=C(C=C4)F)N

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC(=O)C4=C(C=C(C=C4)F)N

InChI

InChI=1S/C21H22FN3O5/c22-15-2-3-16(17(23)10-15)21(27)28-12-20(26)25-7-5-24(6-8-25)11-14-1-4-18-19(9-14)30-13-29-18/h1-4,9-10H,5-8,11-13,23H2