[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-(benzotriazol-1-ylmethyl)benzoate

Systemtic Name: [(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-(benzotriazol-1-ylmethyl)benzoate Openeye Name: [(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 4-(benzotriazol-1-ylmethyl)benzoate CAS Name: 4-(1-benzotriazolylmethyl)benzoic acid [(2S)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(benzotriazol-1-ylmethyl)benzoate Traditional Name: 4-(benzotriazol-1-ylmethyl)benzoic acid [(1S)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C23H26N4O3 MolecularWeight: 406.47754

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)OC(=O)C2=CC=C(C=C2)CN3C4=CC=CC=C4N=N3

Isomeric SMILES

C[C@@H](C(=O)N1CCCCCC1)OC(=O)C2=CC=C(C=C2)CN3C4=CC=CC=C4N=N3

InChI

InChI=1S/C23H26N4O3/c1-17(22(28)26-14-6-2-3-7-15-26)30-23(29)19-12-10-18(11-13-19)16-27-21-9-5-4-8-20(21)24-25-27/h4-5,8-13,17H,2-3,6-7,14-16H2,1H3/t17-/m0/s1