[(2S)-1-oxidanylidene-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

Systemtic Name: [(2S)-1-oxidanylidene-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate Openeye Name: [(1S)-2-[(2-isopropylpyrazol-3-yl)amino]-1-methyl-2-oxo-ethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate CAS Name: (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propenoic acid [(2S)-1-oxo-1-[(2-propan-2-yl-3-pyrazolyl)amino]propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate Traditional Name: (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acrylic acid [(1S)-2-[(2-isopropylpyrazol-3-yl)amino]-2-keto-1-methyl-ethyl] ester Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C(=CC=N1)NC(=O)C(C)OC(=O)C=CC2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=NN1C(C)C)OC(=O)/C=C/C2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C21H25N3O5/c1-14(2)24-19(9-10-22-24)23-21(26)15(3)29-20(25)8-6-16-5-7-17-18(13-16)28-12-4-11-27-17/h5-10,13-15H,4,11-12H2,1-3H3,(H,23,26)/b8-6+/t15-/m0/s1