tert-butyl 1-[2-fluoranyl-4-(phenylmethoxycarbonylamino)phenyl]-1,4-diazepan-1-ium-1-carboxylate

Systemtic Name: tert-butyl 1-[2-fluoranyl-4-(phenylmethoxycarbonylamino)phenyl]-1,4-diazepan-1-ium-1-carboxylate Openeye Name: tert-butyl 1-[4-(benzyloxycarbonylamino)-2-fluoro-phenyl]-1,4-diazepan-1-ium-1-carboxylate CAS Name: 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,4-diazepan-1-ium-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,4-diazepan-1-ium-1-carboxylate Traditional Name: 1-[4-(benzyloxycarbonylamino)-2-fluoro-phenyl]-1,4-diazepan-1-ium-1-carboxylic acid tert-butyl ester Formula: C24H31FN3O4+ MolecularWeight: 444.519043

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1(CCCNCC1)C2=C(C=C(C=C2)NC(=O)OCC3=CC=CC=C3)F

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1(CCCNCC1)C2=C(C=C(C=C2)NC(=O)OCC3=CC=CC=C3)F

InChI

InChI=1S/C24H30FN3O4/c1-24(2,3)32-23(30)28(14-7-12-26-13-15-28)21-11-10-19(16-20(21)25)27-22(29)31-17-18-8-5-4-6-9-18/h4-6,8-11,16,26H,7,12-15,17H2,1-3H3/p+1