(phenylmethyl) 4-(2-fluoranyl-5-methoxy-4-methoxycarbonyl-phenyl)-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-(2-fluoranyl-5-methoxy-4-methoxycarbonyl-phenyl)-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-(2-fluoro-5-methoxy-4-methoxycarbonyl-phenyl)-1,4-diazepane-1-carboxylate CAS Name: 4-(2-fluoro-5-methoxy-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-(2-fluoro-5-methoxy-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate Traditional Name: 4-(4-carbomethoxy-2-fluoro-5-methoxy-phenyl)-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C22H25FN2O5 MolecularWeight: 416.442703

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1C(=O)OC)F)N2CCCN(CC2)C(=O)OCC3=CC=CC=C3

Isomeric SMILES

COC1=CC(=C(C=C1C(=O)OC)F)N2CCCN(CC2)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C22H25FN2O5/c1-28-20-14-19(18(23)13-17(20)21(26)29-2)24-9-6-10-25(12-11-24)22(27)30-15-16-7-4-3-5-8-16/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3