347926 <common-name>4-(3-chloro-9-fluoro-7-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-(4-fluorophenyl)butan-1-one</common-name> <description>4-(3-chloro-9-fluoro-7-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-(4-fluorophenyl)butan-1-one is a chemical compound with the formula C28H27ClF2N2OS. With an average molecular weight of 513.00 g/mol, 4-(3-chloro-9-fluoro-7-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-(4-fluorophenyl)butan-1-one is a heavy molecule.</description> <cas nil="true"/> <pubchem-id>53782</pubchem-id> <chemical-formula>C28H27ClF2N2OS</chemical-formula> <weight>513</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">2026-08-31T11:46:58Z</created-at> <updated-at type="dateTime">2026-08-31T11:46:58Z</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>C1CN(CCN1)C2=C3CC(C4=C(C=CC(=C4)Cl)SC3=CC(=C2)F)CCCC(=O)C5=CC=C(C=C5)F</moldb-smiles> <moldb-formula>C28H27ClF2N2OS</moldb-formula> <moldb-inchi>InChI=1S/C28H27ClF2N2OS/c29-20-6-9-27-23(15-20)19(2-1-3-26(34)18-4-7-21(30)8-5-18)14-24-25(33-12-10-32-11-13-33)16-22(31)17-28(24)35-27/h4-9,15-17,19,32H,1-3,10-14H2</moldb-inchi> <moldb-inchikey>XHBGNWSDPMRGFC-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">512.1500687</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>6.6</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>CHEM343819</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>4-(3-chloro-9-fluoro-7-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-(4-fluorophenyl)butan-1-one</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>CED0298262</sync-id> <structure-inchikey>XHBGNWSDPMRGFC-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>8020000000000001000004000200000000800100000000000000000040000000000000400000000001000000000000000000000000000000000000004000000000000000000000200000100000100000000000800001000000000900800080000000001000000000004201000400000000000000001010000000200040000000002000000000400000000000040000000000000000000001000d0008000000000000084000002000000001100000008000000008000000000008000040000010200000000000024010044000000000000200000000000000000000000000000040000000010400800000400000000000000008000008</structure-fingerprint> 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