2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

C20H23FN2OS — CID 3055917

IUPAC2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESOCCN1CCN(C2Cc3ccccc3Sc3c(F)cccc32)CC1
InChIInChI=1S/C20H23FN2OS/c21-17-6-3-5-16-18(23-10-8-22(9-11-23)12-13-24)14-15-4-1-2-7-19(15)25-20(16)17/h1-7,18,24H,8-14H2
InChIKeyIYOWDLNCOUSSSO-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.18
Rot. Bonds3

About 2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (PubChem CID 3055917) has the molecular formula C20H23FN2OS and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
PubChem CID3055917
Molecular FormulaC20H23FN2OS
Molecular Weight358.48 g/mol
Exact Mass358.15
IUPAC Name2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESOCCN1CCN(C2Cc3ccccc3Sc3c(F)cccc32)CC1
InChIInChI=1S/C20H23FN2OS/c21-17-6-3-5-16-18(23-10-8-22(9-11-23)12-13-24)14-15-4-1-2-7-19(15)25-20(16)17/h1-7,18,24H,8-14H2
InChIKeyIYOWDLNCOUSSSO-UHFFFAOYSA-N
XLogP3.18
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (CID 3055917) is 2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is OCCN1CCN(C2Cc3ccccc3Sc3c(F)cccc32)CC1.
What is the InChIKey of 2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The InChIKey is IYOWDLNCOUSSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2OS/c21-17-6-3-5-16-18(23-10-8-22(9-11-23)12-13-24)14-15-4-1-2-7-19(15)25-20(16)17/h1-7,18,24H,8-14H2.
What are the key properties of 2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol has a molecular weight of 358.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 3055917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).