(phenylmethyl) 4-[2,5-bis(fluoranyl)-4-methoxycarbonyl-phenyl]-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-[2,5-bis(fluoranyl)-4-methoxycarbonyl-phenyl]-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-(2,5-difluoro-4-methoxycarbonyl-phenyl)-1,4-diazepane-1-carboxylate CAS Name: 4-(2,5-difluoro-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-(2,5-difluoro-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate Traditional Name: 4-(4-carbomethoxy-2,5-difluoro-phenyl)-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C21H22F2N2O4 MolecularWeight: 404.407186

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1F)N2CCCN(CC2)C(=O)OCC3=CC=CC=C3)F

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1F)N2CCCN(CC2)C(=O)OCC3=CC=CC=C3)F

InChI

InChI=1S/C21H22F2N2O4/c1-28-20(26)16-12-18(23)19(13-17(16)22)24-8-5-9-25(11-10-24)21(27)29-14-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11,14H2,1H3