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

C21H24FN3O2S — CID 10811052

IUPAC2-[2-[4-(2-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(C2=Nc3ccc(F)cc3Sc3ccccc32)CC1
InChIInChI=1S/C21H24FN3O2S/c22-16-5-6-18-20(15-16)28-19-4-2-1-3-17(19)21(23-18)25-9-7-24(8-10-25)11-13-27-14-12-26/h1-6,15,26H,7-14H2
InChIKeyKSAGXTGKRZNDFE-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.00
Rot. Bonds5

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

2-[2-[4-(2-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol (PubChem CID 10811052) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[2-[4-(2-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-(2-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
PubChem CID10811052
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name2-[2-[4-(2-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(C2=Nc3ccc(F)cc3Sc3ccccc32)CC1
InChIInChI=1S/C21H24FN3O2S/c22-16-5-6-18-20(15-16)28-19-4-2-1-3-17(19)21(23-18)25-9-7-24(8-10-25)11-13-27-14-12-26/h1-6,15,26H,7-14H2
InChIKeyKSAGXTGKRZNDFE-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-(2-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-(2-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol (CID 10811052) is 2-[2-[4-(2-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-(2-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-(2-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol is OCCOCCN1CCN(C2=Nc3ccc(F)cc3Sc3ccccc32)CC1.
What is the InChIKey of 2-[2-[4-(2-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The InChIKey is KSAGXTGKRZNDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c22-16-5-6-18-20(15-16)28-19-4-2-1-3-17(19)21(23-18)25-9-7-24(8-10-25)11-13-27-14-12-26/h1-6,15,26H,7-14H2.
What are the key properties of 2-[2-[4-(2-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
2-[2-[4-(2-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-(2-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 10811052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).