1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine

C26H24ClF3N2S — CID 3306921

IUPAC1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine
SMILESFc1ccc(CCN2CCN(C3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1
InChIInChI=1S/C26H24ClF3N2S/c27-22-15-21-24(13-18-3-6-20(29)14-25(18)33-26(21)16-23(22)30)32-11-9-31(10-12-32)8-7-17-1-4-19(28)5-2-17/h1-6,14-16,24H,7-13H2
InChIKeyGXTJFRPSRSMKPD-UHFFFAOYSA-N
MW489.01 g/mol
LogP6.37
Rot. Bonds4

About 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine

1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine (PubChem CID 3306921) has the molecular formula C26H24ClF3N2S and a molecular weight of 489.01 g/mol. Its IUPAC name is 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine
PubChem CID3306921
Molecular FormulaC26H24ClF3N2S
Molecular Weight489.01 g/mol
Exact Mass488.13
IUPAC Name1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine
SMILESFc1ccc(CCN2CCN(C3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1
InChIInChI=1S/C26H24ClF3N2S/c27-22-15-21-24(13-18-3-6-20(29)14-25(18)33-26(21)16-23(22)30)32-11-9-31(10-12-32)8-7-17-1-4-19(28)5-2-17/h1-6,14-16,24H,7-13H2
InChIKeyGXTJFRPSRSMKPD-UHFFFAOYSA-N
XLogP6.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.01
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 1238
CID 1238
CID 6603950
CID 6603950
CID 12765746
CID 12765746
CID 3041882
CID 3041882
CID 128684
CID 128684
CID 42481
CID 42481
CID 3033147
CID 3033147
CID 3033148
CID 3033148
CID 3033149
CID 3033149
CID 151604
CID 151604
CID 3041990
CID 3041990
CID 134138482
CID 134138482

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine?
The IUPAC name of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine (CID 3306921) is 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine.
What is the SMILES notation for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine?
The canonical SMILES for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine is Fc1ccc(CCN2CCN(C3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1.
What is the InChIKey of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine?
The InChIKey is GXTJFRPSRSMKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2S/c27-22-15-21-24(13-18-3-6-20(29)14-25(18)33-26(21)16-23(22)30)32-11-9-31(10-12-32)8-7-17-1-4-19(28)5-2-17/h1-6,14-16,24H,7-13H2.
What are the key properties of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine?
1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine has a molecular weight of 489.01 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine is sourced from PubChem (CID 3306921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).