336652 <common-name>2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol</common-name> <description>2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol is a compound with the formula C23H29FN2O2S. It has an average molecular weight of 416.60 g/mol.</description> <cas nil="true"/> <pubchem-id>3065095</pubchem-id> <chemical-formula>C23H29FN2O2S</chemical-formula> <weight>416.6</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">2026-08-30T19:11:21Z</created-at> <updated-at type="dateTime">2026-08-30T19:11:21Z</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>CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CC[N+](CC4)(CCO)[O-])C=CC(=C3)F</moldb-smiles> <moldb-formula>C23H29FN2O2S</moldb-formula> <moldb-inchi>InChI=1S/C23H29FN2O2S/c1-16(2)17-4-6-22-20(13-17)21(14-18-3-5-19(24)15-23(18)29-22)25-7-9-26(28,10-8-25)11-12-27/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3</moldb-inchi> <moldb-inchikey>UBSPISICIABAQD-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">416.1933775</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.2</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>CHEM332545</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>2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol</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>Benzothiepins</klass> <subklass>Dibenzothiepins</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0287111</sync-id> <structure-inchikey>UBSPISICIABAQD-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000000000000000000000000000400002014000000000001000000000000000000000000400000000002020000000004000000080000000000000000004000200000000000000000010000010001000020080000000000000010000000000000000100000000000021140040000000000000000101000000040080000000000000000000040000000000000000000080000000000000000008000000000000400080001002000008000000000009100000000000000000000000040010000000000000100024000000000000000000200000000000008000000000006000040000000000000a00000000000080000000000000008</structure-fingerprint> 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