(E)-but-2-enedioic acid; 1'-[3-(6-fluoranyl-1,2-benzoxazol-3-yl)propyl]spiro[11H-pyrrolo[2,1-c][1,4]benzoxazepine-6,4'-piperidine]

Systemtic Name: (E)-but-2-enedioic acid; 1'-[3-(6-fluoranyl-1,2-benzoxazol-3-yl)propyl]spiro[11H-pyrrolo[2,1-c][1,4]benzoxazepine-6,4'-piperidine] Openeye Name: 1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[11H-pyrrolo[2,1-c][1,4]benzoxazepine-6,4'-piperidine]; fumaric acid CAS Name: (E)-2-butenedioic acid; 1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[11H-pyrrolo[2,1-c][1,4]benzoxazepine-6,4'-piperidine] IUPAC Name: (E)-but-2-enedioic acid; 1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[11H-pyrrolo[2,1-c][1,4]benzoxazepine-6,4'-piperidine] Traditional Name: 1'-[3-(6-fluoroindoxazen-3-yl)propyl]spiro[11H-pyrrolo[2,1-c][1,4]benzoxazepine-6,4'-piperidine]; fumaric acid Formula: C30H30FN3O6 MolecularWeight: 547.574103

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC12C3=CC=CN3CC4=CC=CC=C4O2)CCCC5=NOC6=C5C=CC(=C6)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCC12C3=CC=CN3CC4=CC=CC=C4O2)CCCC5=NOC6=C5C=CC(=C6)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C26H26FN3O2.C4H4O4/c27-20-9-10-21-22(28-32-24(21)17-20)6-3-13-29-15-11-26(12-16-29)25-8-4-14-30(25)18-19-5-1-2-7-23(19)31-26;5-3(6)1-2-4(7)8/h1-2,4-5,7-10,14,17H,3,6,11-13,15-16,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+