(E)-but-2-enedioic acid; 1-phenyl-3-(4-prop-2-ynylpiperazin-1-yl)pyrrolo[1,2-a]azepin-7-one

Systemtic Name: (E)-but-2-enedioic acid; 1-phenyl-3-(4-prop-2-ynylpiperazin-1-yl)pyrrolo[1,2-a]azepin-7-one Openeye Name: fumaric acid; 1-phenyl-3-(4-prop-2-ynylpiperazin-1-yl)pyrrolo[1,2-a]azepin-7-one CAS Name: (E)-2-butenedioic acid; 1-phenyl-3-(4-prop-2-ynyl-1-piperazinyl)-7-pyrrolo[1,2-a]azepinone IUPAC Name: (E)-but-2-enedioic acid; 1-phenyl-3-(4-prop-2-ynylpiperazin-1-yl)pyrrolo[1,2-a]azepin-7-one Traditional Name: fumaric acid; 1-phenyl-3-(4-propargylpiperazino)pyrrol[1,2-a]azepin-7-one Formula: C26H25N3O5 MolecularWeight: 459.4938

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Descriptors Computed from Structure

Canonical SMILES:

C#CCN1CCN(CC1)C2=CC(=C3N2C=CC(=O)C=C3)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C#CCN1CCN(CC1)C2=CC(=C3N2C=CC(=O)C=C3)C4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H21N3O.C4H4O4/c1-2-11-23-13-15-24(16-14-23)22-17-20(18-6-4-3-5-7-18)21-9-8-19(26)10-12-25(21)22;5-3(6)1-2-4(7)8/h1,3-10,12,17H,11,13-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+