(E)-but-2-enedioic acid; 2-methyl-3-phenethyl-5-pyridin-4-yl-1,5-dihydro-2,4-benzodiazepine

Systemtic Name: (E)-but-2-enedioic acid; 2-methyl-3-phenethyl-5-pyridin-4-yl-1,5-dihydro-2,4-benzodiazepine Openeye Name: fumaric acid; 2-methyl-3-phenethyl-5-(4-pyridyl)-1,5-dihydro-2,4-benzodiazepine CAS Name: (E)-2-butenedioic acid; 2-methyl-3-phenethyl-5-pyridin-4-yl-1,5-dihydro-2,4-benzodiazepine IUPAC Name: (E)-but-2-enedioic acid; 2-methyl-3-phenethyl-5-pyridin-4-yl-1,5-dihydro-2,4-benzodiazepine Traditional Name: fumaric acid; 2-methyl-3-phenethyl-5-(4-pyridyl)-1,5-dihydro-2,4-benzodiazepine Formula: C27H27N3O4 MolecularWeight: 457.52098

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC2=CC=CC=C2C(N=C1CCC3=CC=CC=C3)C4=CC=NC=C4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CC2=CC=CC=C2C(N=C1CCC3=CC=CC=C3)C4=CC=NC=C4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C23H23N3.C4H4O4/c1-26-17-20-9-5-6-10-21(20)23(19-13-15-24-16-14-19)25-22(26)12-11-18-7-3-2-4-8-18;5-3(6)1-2-4(7)8/h2-10,13-16,23H,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+