4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile

C16H17FN2O2 — CID 171946753

IUPAC4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
SMILESCN1C2COCC1CC(C(=O)c1cc(C#N)ccc1F)C2
InChIInChI=1S/C16H17FN2O2/c1-19-12-5-11(6-13(19)9-21-8-12)16(20)14-4-10(7-18)2-3-15(14)17/h2-4,11-13H,5-6,8-9H2,1H3
InChIKeyQMGAGWMECQJJFX-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.99
Rot. Bonds2

About 4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile

4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile (PubChem CID 171946753) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
PubChem CID171946753
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
SMILESCN1C2COCC1CC(C(=O)c1cc(C#N)ccc1F)C2
InChIInChI=1S/C16H17FN2O2/c1-19-12-5-11(6-13(19)9-21-8-12)16(20)14-4-10(7-18)2-3-15(14)17/h2-4,11-13H,5-6,8-9H2,1H3
InChIKeyQMGAGWMECQJJFX-UHFFFAOYSA-N
XLogP1.99
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946734
tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946756
3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946719
3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile
CID 171946742
2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946784
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile
CID 171939893
furan-3-yl-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171938762
2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171947590
5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946619
(5-methoxy-2-methylphenyl)-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171947197
tert-butyl 7-(2-cyano-5-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946606
[4-(difluoromethoxy)phenyl]-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171940416

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile?
The IUPAC name of 4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile (CID 171946753) is 4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile.
What is the SMILES notation for 4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile is CN1C2COCC1CC(C(=O)c1cc(C#N)ccc1F)C2.
What is the InChIKey of 4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile?
The InChIKey is QMGAGWMECQJJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-19-12-5-11(6-13(19)9-21-8-12)16(20)14-4-10(7-18)2-3-15(14)17/h2-4,11-13H,5-6,8-9H2,1H3.
What are the key properties of 4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile?
4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile has a molecular weight of 288.32 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile is sourced from PubChem (CID 171946753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).