(11E)-11-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate

Systemtic Name: (11E)-11-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate Openeye Name: (11E)-11-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate CAS Name: (11E)-11-[2-[4-(2-pyrimidinyl)-1-piperazinyl]ethylidene]-6H-benzo[c][1]benzoxepin-2-carboxylate IUPAC Name: (11E)-11-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate Traditional Name: (11E)-11-[2-[4-(2-pyrimidyl)piperazino]ethylidene]-6H-benzo[c][1]benzoxepin-2-carboxylate Formula: C25H23N4O3- MolecularWeight: 427.47512

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC=C2C3=CC=CC=C3COC4=C2C=C(C=C4)C(=O)[O-])C5=NC=CC=N5

Isomeric SMILES

C1CN(CCN1C/C=C/2\C3=CC=CC=C3COC4=C2C=C(C=C4)C(=O)[O-])C5=NC=CC=N5

InChI

InChI=1S/C25H24N4O3/c30-24(31)18-6-7-23-22(16-18)21(20-5-2-1-4-19(20)17-32-23)8-11-28-12-14-29(15-13-28)25-26-9-3-10-27-25/h1-10,16H,11-15,17H2,(H,30,31)/p-1/b21-8+