(phenylmethyl) 4-[5-(3-methylbut-2-enoylamino)pyridin-2-yl]-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-[5-(3-methylbut-2-enoylamino)pyridin-2-yl]-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-[5-(3-methylbut-2-enoylamino)-2-pyridyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[5-[(3-methyl-1-oxobut-2-enyl)amino]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-[5-(3-methylbut-2-enoylamino)pyridin-2-yl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[5-(3-methylbut-2-enoylamino)-2-pyridyl]-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C23H28N4O3 MolecularWeight: 408.49342

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC(=O)NC1=CN=C(C=C1)N2CCCN(CC2)C(=O)OCC3=CC=CC=C3)C

Isomeric SMILES

CC(=CC(=O)NC1=CN=C(C=C1)N2CCCN(CC2)C(=O)OCC3=CC=CC=C3)C

InChI

InChI=1S/C23H28N4O3/c1-18(2)15-22(28)25-20-9-10-21(24-16-20)26-11-6-12-27(14-13-26)23(29)30-17-19-7-4-3-5-8-19/h3-5,7-10,15-16H,6,11-14,17H2,1-2H3,(H,25,28)