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

C26H27Cl2FN2S — CID 24842022

IUPAC1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(CCN2CCN(C3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C26H26ClFN2S.ClH/c27-21-7-10-26-23(18-21)24(17-20-3-1-2-4-25(20)31-26)30-15-13-29(14-16-30)12-11-19-5-8-22(28)9-6-19;/h1-10,18,24H,11-17H2;1H
InChIKeyPFMBBRVTZAOBSP-UHFFFAOYSA-N
MW489.49 g/mol
LogP6.51
Rot. Bonds4

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

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride (PubChem CID 24842022) has the molecular formula C26H27Cl2FN2S and a molecular weight of 489.49 g/mol. Its IUPAC name is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride
PubChem CID24842022
Molecular FormulaC26H27Cl2FN2S
Molecular Weight489.49 g/mol
Exact Mass488.13
IUPAC Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(CCN2CCN(C3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C26H26ClFN2S.ClH/c27-21-7-10-26-23(18-21)24(17-20-3-1-2-4-25(20)31-26)30-15-13-29(14-16-30)12-11-19-5-8-22(28)9-6-19;/h1-10,18,24H,11-17H2;1H
InChIKeyPFMBBRVTZAOBSP-UHFFFAOYSA-N
XLogP6.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride?
The IUPAC name of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride (CID 24842022) is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride is Cl.Fc1ccc(CCN2CCN(C3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.
What is the InChIKey of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride?
The InChIKey is PFMBBRVTZAOBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2S.ClH/c27-21-7-10-26-23(18-21)24(17-20-3-1-2-4-25(20)31-26)30-15-13-29(14-16-30)12-11-19-5-8-22(28)9-6-19;/h1-10,18,24H,11-17H2;1H.
What are the key properties of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride?
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride has a molecular weight of 489.49 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride is sourced from PubChem (CID 24842022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).