2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol

C21H24FN3O2S — CID 10668766

IUPAC2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(C2=Nc3cccc(F)c3Sc3ccccc32)CC1
InChIInChI=1S/C21H24FN3O2S/c22-17-5-3-6-18-20(17)28-19-7-2-1-4-16(19)21(23-18)25-10-8-24(9-11-25)12-14-27-15-13-26/h1-7,26H,8-15H2
InChIKeyLTBOUZNGCLFEBC-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.00
Rot. Bonds5

About 2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol

2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol (PubChem CID 10668766) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
PubChem CID10668766
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(C2=Nc3cccc(F)c3Sc3ccccc32)CC1
InChIInChI=1S/C21H24FN3O2S/c22-17-5-3-6-18-20(17)28-19-7-2-1-4-16(19)21(23-18)25-10-8-24(9-11-25)12-14-27-15-13-26/h1-7,26H,8-15H2
InChIKeyLTBOUZNGCLFEBC-UHFFFAOYSA-N
XLogP3.00
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol (CID 10668766) is 2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol is OCCOCCN1CCN(C2=Nc3cccc(F)c3Sc3ccccc32)CC1.
What is the InChIKey of 2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The InChIKey is LTBOUZNGCLFEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c22-17-5-3-6-18-20(17)28-19-7-2-1-4-16(19)21(23-18)25-10-8-24(9-11-25)12-14-27-15-13-26/h1-7,26H,8-15H2.
What are the key properties of 2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol has a molecular weight of 401.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 10668766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).