3-(1,4-diazepan-1-yl)-5-fluoranyl-2-methoxy-4-phenylmethoxycarbonyl-benzoic acid

Systemtic Name: 3-(1,4-diazepan-1-yl)-5-fluoranyl-2-methoxy-4-phenylmethoxycarbonyl-benzoic acid Openeye Name: 4-benzyloxycarbonyl-3-(1,4-diazepan-1-yl)-5-fluoro-2-methoxy-benzoic acid CAS Name: 3-(1,4-diazepan-1-yl)-5-fluoro-2-methoxy-4-phenylmethoxycarbonylbenzoic acid IUPAC Name: 3-(1,4-diazepan-1-yl)-5-fluoro-2-methoxy-4-phenylmethoxycarbonylbenzoic acid Traditional Name: 4-carbobenzoxy-3-(1,4-diazepan-1-yl)-5-fluoro-2-methoxy-benzoic acid Formula: C21H23FN2O5 MolecularWeight: 402.416123

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C=C1C(=O)O)F)C(=O)OCC2=CC=CC=C2)N3CCCNCC3

Isomeric SMILES

COC1=C(C(=C(C=C1C(=O)O)F)C(=O)OCC2=CC=CC=C2)N3CCCNCC3

InChI

InChI=1S/C21H23FN2O5/c1-28-19-15(20(25)26)12-16(22)17(18(19)24-10-5-8-23-9-11-24)21(27)29-13-14-6-3-2-4-7-14/h2-4,6-7,12,23H,5,8-11,13H2,1H3,(H,25,26)