tert-butyl 4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[[3-(4-isocyanophenyl)-4,5-dihydroisoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[[3-(4-isocyanophenyl)-4,5-dihydroisoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[[3-(4-isocyanophenyl)-2-isoxazolin-5-yl]methyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C21H28N4O3 MolecularWeight: 384.47202

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)CC2CC(=NO2)C3=CC=C(C=C3)[N+]#[C-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)CC2CC(=NO2)C3=CC=C(C=C3)[N+]#[C-]

InChI

InChI=1S/C21H28N4O3/c1-21(2,3)27-20(26)25-11-5-10-24(12-13-25)15-18-14-19(23-28-18)16-6-8-17(22-4)9-7-16/h6-9,18H,5,10-15H2,1-3H3