tert-butyl 6-fluoranyl-4-[(1-phenylethylamino)methyl]-1,4-benzoxazin-4-ium-4-carboxylate

Systemtic Name: tert-butyl 6-fluoranyl-4-[(1-phenylethylamino)methyl]-1,4-benzoxazin-4-ium-4-carboxylate Openeye Name: tert-butyl 6-fluoro-4-[(1-phenylethylamino)methyl]-1,4-benzoxazin-4-ium-4-carboxylate CAS Name: 6-fluoro-4-[(1-phenylethylamino)methyl]-1,4-benzoxazin-4-ium-4-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 6-fluoro-4-[(1-phenylethylamino)methyl]-1,4-benzoxazin-4-ium-4-carboxylate Traditional Name: 6-fluoro-4-[(1-phenylethylamino)methyl]-1,4-benzoxazin-4-ium-4-carboxylic acid tert-butyl ester Formula: C22H26FN2O3+ MolecularWeight: 385.451843

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC[N+]2(C=COC3=C2C=C(C=C3)F)C(=O)OC(C)(C)C

Isomeric SMILES

CC(C1=CC=CC=C1)NC[N+]2(C=COC3=C2C=C(C=C3)F)C(=O)OC(C)(C)C

InChI

InChI=1S/C22H26FN2O3/c1-16(17-8-6-5-7-9-17)24-15-25(21(26)28-22(2,3)4)12-13-27-20-11-10-18(23)14-19(20)25/h5-14,16,24H,15H2,1-4H3/q+1