1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol

C18H20FNO3S — CID 47010427

IUPAC1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
SMILESOC1CCCN(Cc2cc(F)cc3c2OC(c2ccsc2)OC3)C1
InChIInChI=1S/C18H20FNO3S/c19-15-6-13(8-20-4-1-2-16(21)9-20)17-14(7-15)10-22-18(23-17)12-3-5-24-11-12/h3,5-7,11,16,18,21H,1-2,4,8-10H2
InChIKeyFYWXAYKYZVMEJI-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.45
Rot. Bonds3

About 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol

1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol (PubChem CID 47010427) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
PubChem CID47010427
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
SMILESOC1CCCN(Cc2cc(F)cc3c2OC(c2ccsc2)OC3)C1
InChIInChI=1S/C18H20FNO3S/c19-15-6-13(8-20-4-1-2-16(21)9-20)17-14(7-15)10-22-18(23-17)12-3-5-24-11-12/h3,5-7,11,16,18,21H,1-2,4,8-10H2
InChIKeyFYWXAYKYZVMEJI-UHFFFAOYSA-N
XLogP3.45
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol?
The IUPAC name of 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol (CID 47010427) is 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol.
What is the SMILES notation for 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol?
The canonical SMILES for 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol is OC1CCCN(Cc2cc(F)cc3c2OC(c2ccsc2)OC3)C1.
What is the InChIKey of 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol?
The InChIKey is FYWXAYKYZVMEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c19-15-6-13(8-20-4-1-2-16(21)9-20)17-14(7-15)10-22-18(23-17)12-3-5-24-11-12/h3,5-7,11,16,18,21H,1-2,4,8-10H2.
What are the key properties of 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol?
1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol has a molecular weight of 349.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 47010427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).