(E)-3-(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

Systemtic Name: (E)-3-(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one Openeye Name: (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one CAS Name: (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(2-pyrimidinyl)-1-piperazinyl]-2-propen-1-one IUPAC Name: (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one Traditional Name: (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(2-pyrimidyl)piperazino]prop-2-en-1-one Formula: C20H21ClN4O3 MolecularWeight: 400.85874

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)C=CC(=O)N3CCN(CC3)C4=NC=CC=N4)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)/C=C/C(=O)N3CCN(CC3)C4=NC=CC=N4)Cl)OC1

InChI

InChI=1S/C20H21ClN4O3/c21-16-13-15(14-17-19(16)28-12-2-11-27-17)3-4-18(26)24-7-9-25(10-8-24)20-22-5-1-6-23-20/h1,3-6,13-14H,2,7-12H2/b4-3+