2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile

C15H17FN2O2 — CID 171960986

IUPAC2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile
SMILESCN1C2COCC1CC(O)(c1ccc(F)c(C#N)c1)C2
InChIInChI=1S/C15H17FN2O2/c1-18-12-5-15(19,6-13(18)9-20-8-12)11-2-3-14(16)10(4-11)7-17/h2-4,12-13,19H,5-6,8-9H2,1H3
InChIKeyVXFUAKZSWFBAPL-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.38
Rot. Bonds1

About 2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile

2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile (PubChem CID 171960986) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile
PubChem CID171960986
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile
SMILESCN1C2COCC1CC(O)(c1ccc(F)c(C#N)c1)C2
InChIInChI=1S/C15H17FN2O2/c1-18-12-5-15(19,6-13(18)9-20-8-12)11-2-3-14(16)10(4-11)7-17/h2-4,12-13,19H,5-6,8-9H2,1H3
InChIKeyVXFUAKZSWFBAPL-UHFFFAOYSA-N
XLogP1.38
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile?
The IUPAC name of 2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile (CID 171960986) is 2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile?
The canonical SMILES for 2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile is CN1C2COCC1CC(O)(c1ccc(F)c(C#N)c1)C2.
What is the InChIKey of 2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile?
The InChIKey is VXFUAKZSWFBAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-18-12-5-15(19,6-13(18)9-20-8-12)11-2-3-14(16)10(4-11)7-17/h2-4,12-13,19H,5-6,8-9H2,1H3.
What are the key properties of 2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile?
2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile has a molecular weight of 276.31 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile is sourced from PubChem (CID 171960986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).