ethyl 4-(9-chloranyl-3-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate

Systemtic Name: ethyl 4-(9-chloranyl-3-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate Openeye Name: ethyl 4-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate CAS Name: 4-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate Traditional Name: 4-(9-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylic acid ethyl ester Formula: C21H22ClFN2O2S MolecularWeight: 420.927983

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2CC3=C(C=C(C=C3)Cl)SC4=C2C=C(C=C4)F

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C2CC3=C(C=C(C=C3)Cl)SC4=C2C=C(C=C4)F

InChI

InChI=1S/C21H22ClFN2O2S/c1-2-27-21(26)25-9-7-24(8-10-25)18-11-14-3-4-15(22)12-20(14)28-19-6-5-16(23)13-17(18)19/h3-6,12-13,18H,2,7-11H2,1H3