(E)-but-2-enedioic acid; 4-methyl-2-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

Systemtic Name: (E)-but-2-enedioic acid; 4-methyl-2-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one Openeye Name: fumaric acid; 4-methyl-2-[2-(1-piperidyl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one CAS Name: (E)-2-butenedioic acid; 4-methyl-2-[2-(1-piperidinyl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one IUPAC Name: (E)-but-2-enedioic acid; 4-methyl-2-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one Traditional Name: fumaric acid; 4-methyl-2-(2-piperidinoethyl)-2,3-dihydro-1,4-benzoxazepin-5-one Formula: C21H28N2O6 MolecularWeight: 404.45682

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC(OC2=CC=CC=C2C1=O)CCN3CCCCC3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CC(OC2=CC=CC=C2C1=O)CCN3CCCCC3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H24N2O2.C4H4O4/c1-18-13-14(9-12-19-10-5-2-6-11-19)21-16-8-4-3-7-15(16)17(18)20;5-3(6)1-2-4(7)8/h3-4,7-8,14H,2,5-6,9-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+