(1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane

C16H18FNOS — CID 58878534

IUPAC(1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane
SMILESFc1ccc(OC2C[C@H]3CCC[C@@H](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/t10-,11+,12?
InChIKeyXFNCPKLJTJNMCA-FOSCPWQOSA-N
MW291.39 g/mol
LogP4.09
Rot. Bonds2

About (1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane

(1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane (PubChem CID 58878534) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is (1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane
PubChem CID58878534
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name(1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane
SMILESFc1ccc(OC2C[C@H]3CCC[C@@H](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/t10-,11+,12?
InChIKeyXFNCPKLJTJNMCA-FOSCPWQOSA-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

Analyze (1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane with MolForge

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Related Compounds

(3S)-3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 9903115
(3R)-3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 44395207
3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 22171122
3-(1-benzothiophen-7-yloxy)-3-(3-methoxyphenyl)-N-methylpropan-1-amine
CID 22171146
3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 22171167
3-(1-benzothiophen-7-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine
CID 22171208
3-(1-benzothiophen-7-yloxy)-3-(4-fluorophenyl)-N-methylpropan-1-amine
CID 22171217
3-(1-benzothiophen-7-yloxy)-3-(3-fluorophenyl)-N-methylpropan-1-amine
CID 22171222
(3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 10157035
(3S)-3-(1-benzothiophen-5-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 10293581
(3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 23568927
(3R)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 44395038

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane (CID 58878534) is (1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane is Fc1ccc(OC2C[C@H]3CCC[C@@H](C2)N3)c2sccc12.
What is the InChIKey of (1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane?
The InChIKey is XFNCPKLJTJNMCA-FOSCPWQOSA-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/t10-,11+,12?.
What are the key properties of (1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane?
(1S,5R)-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 (1S,5R)-3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 58878534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).