1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one

C17H22FNO2 — CID 176579651

IUPAC1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
SMILESCCCC(=O)N1C2CCC1CC(c1cccc(O)c1F)C2
InChIInChI=1S/C17H22FNO2/c1-2-4-16(21)19-12-7-8-13(19)10-11(9-12)14-5-3-6-15(20)17(14)18/h3,5-6,11-13,20H,2,4,7-10H2,1H3
InChIKeySXLVVUFDIKCCJK-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.57
Rot. Bonds3

About 1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one

1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one (PubChem CID 176579651) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
PubChem CID176579651
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
SMILESCCCC(=O)N1C2CCC1CC(c1cccc(O)c1F)C2
InChIInChI=1S/C17H22FNO2/c1-2-4-16(21)19-12-7-8-13(19)10-11(9-12)14-5-3-6-15(20)17(14)18/h3,5-6,11-13,20H,2,4,7-10H2,1H3
InChIKeySXLVVUFDIKCCJK-UHFFFAOYSA-N
XLogP3.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
The IUPAC name of 1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one (CID 176579651) is 1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one is CCCC(=O)N1C2CCC1CC(c1cccc(O)c1F)C2.
What is the InChIKey of 1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
The InChIKey is SXLVVUFDIKCCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-2-4-16(21)19-12-7-8-13(19)10-11(9-12)14-5-3-6-15(20)17(14)18/h3,5-6,11-13,20H,2,4,7-10H2,1H3.
What are the key properties of 1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one has a molecular weight of 291.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one is sourced from PubChem (CID 176579651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).