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

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

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Related Compounds

tert-butyl 7-(3-cyano-4-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960989
2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171960877
2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
CID 171954263
7-[4-(dimethylamino)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171960411
tert-butyl 7-(4-cyano-3-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960889
tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960968
7-(3,4-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171955199
7-[3-(difluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171961893
5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile
CID 171961086
4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile
CID 171956747
9-methyl-7-(4-morpholin-4-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171957295
9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963925

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).