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

Systemtic Name: (E)-but-2-enedioic acid; 4-methyl-2-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one Openeye Name: fumaric acid; 4-methyl-2-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one CAS Name: (E)-2-butenedioic acid; 4-methyl-2-[2-(1-pyrrolidinyl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one IUPAC Name: (E)-but-2-enedioic acid; 4-methyl-2-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one Traditional Name: fumaric acid; 4-methyl-2-(2-pyrrolidinoethyl)-2,3-dihydro-1,4-benzoxazepin-5-one Formula: C20H26N2O6 MolecularWeight: 390.43024

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC(OC2=CC=CC=C2C1=O)CCN3CCCC3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CC(OC2=CC=CC=C2C1=O)CCN3CCCC3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H22N2O2.C4H4O4/c1-17-12-13(8-11-18-9-4-5-10-18)20-15-7-3-2-6-14(15)16(17)19;5-3(6)1-2-4(7)8/h2-3,6-7,13H,4-5,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+