3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane

C16H18FNOS — CID 66840300

IUPAC3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane
SMILESFc1ccc(OC2CC3CCCC(C2)N3)c2sccc12
InChIInChI=1S/C16H18FNOS/c17-14-4-5-15(16-13(14)6-7-20-16)19-12-8-10-2-1-3-11(9-12)18-10/h4-7,10-12,18H,1-3,8-9H2
InChIKeyXFNCPKLJTJNMCA-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.09
Rot. Bonds2

About 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane

3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane (PubChem CID 66840300) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane
PubChem CID66840300
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane
SMILESFc1ccc(OC2CC3CCCC(C2)N3)c2sccc12
InChIInChI=1S/C16H18FNOS/c17-14-4-5-15(16-13(14)6-7-20-16)19-12-8-10-2-1-3-11(9-12)18-10/h4-7,10-12,18H,1-3,8-9H2
InChIKeyXFNCPKLJTJNMCA-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane (CID 66840300) is 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane is Fc1ccc(OC2CC3CCCC(C2)N3)c2sccc12.
What is the InChIKey of 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane?
The InChIKey is XFNCPKLJTJNMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c17-14-4-5-15(16-13(14)6-7-20-16)19-12-8-10-2-1-3-11(9-12)18-10/h4-7,10-12,18H,1-3,8-9H2.
What are the key properties of 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane?
3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane has a molecular weight of 291.39 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 66840300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).