326715 <common-name>Ethyl 4-benzo[b][1]benzoxepin-5-ylpiperazine-1-carboxylate</common-name> <description>Ethyl 4-benzo[b][1]benzoxepin-5-ylpiperazine-1-carboxylate is a chemical compound with the formula C21H22N2O3. It has an average molecular weight of 350.40 g/mol.</description> <cas>22012-10-8</cas> <pubchem-id>210960</pubchem-id> <chemical-formula>C21H22N2O3</chemical-formula> <weight>350.4</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-08-30T05:12:41Z</created-at> <updated-at type="dateTime">2026-08-30T05:12:41Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CCOC(=O)N1CCN(CC1)C2=CC3=CC=CC=C3OC4=CC=CC=C42</moldb-smiles> <moldb-formula>C21H22N2O3</moldb-formula> <moldb-inchi>InChI=1S/C21H22N2O3/c1-2-25-21(24)23-13-11-22(12-14-23)18-15-16-7-3-5-9-19(16)26-20-10-6-4-8-17(18)20/h3-10,15H,2,11-14H2,1H3</moldb-inchi> <moldb-inchikey>KOGJMABIAVTKPO-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">350.1630426</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM322608</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>Ethyl 4-benzo[b][1]benzoxepin-5-ylpiperazine-1-carboxylate</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Benzoxepines</klass> <subklass>Dibenzoxepines</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0277332</sync-id> <structure-inchikey>KOGJMABIAVTKPO-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>8000000000000088000000000000001000000000000000000000010000000000000200000000000200800000000000010000000000000000000000000004000000000002008000000000000000002080000000010000000000000000000000000001000000000000000000000000000002010000000000008000000000000000004040000080000000000020000000000000010000000002000000000000080000000000000000000008000000000000000080000000c000000800000000000000000004000000000000000000000000000000002000000200000001000000200000000000000040080000400480000000000000000000004000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������`�������(�������(�������(�������(�������`�������`�������(�������`�������`�������(�������h�������@(������@h�������@h�������@h�������@h�������@(�������(������@(������@h�������@h�������@h�������@h�������@(�������������� ��(��� ���������� � ��� ��(�� �h���h���h���h���h��� �� ��h���h���h���h���h� ���� � h���h�B������ ���������� ������ �����������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:30:17Z</structure-indexed-at> </compound>