5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one

C13H22FNO2 — CID 171938713

IUPAC5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
SMILESCN1C2COCC1CC(C(=O)CCCCF)C2
InChIInChI=1S/C13H22FNO2/c1-15-11-6-10(7-12(15)9-17-8-11)13(16)4-2-3-5-14/h10-12H,2-9H2,1H3
InChIKeyASQSAVGDYSWZKO-UHFFFAOYSA-N
MW243.32 g/mol
LogP1.80
Rot. Bonds5

About 5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one

5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one (PubChem CID 171938713) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is 5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one.

Molecular Properties

Compound Name5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
PubChem CID171938713
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Name5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
SMILESCN1C2COCC1CC(C(=O)CCCCF)C2
InChIInChI=1S/C13H22FNO2/c1-15-11-6-10(7-12(15)9-17-8-11)13(16)4-2-3-5-14/h10-12H,2-9H2,1H3
InChIKeyASQSAVGDYSWZKO-UHFFFAOYSA-N
XLogP1.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The IUPAC name of 5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one (CID 171938713) is 5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one.
What is the SMILES notation for 5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The canonical SMILES for 5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one is CN1C2COCC1CC(C(=O)CCCCF)C2.
What is the InChIKey of 5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The InChIKey is ASQSAVGDYSWZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO2/c1-15-11-6-10(7-12(15)9-17-8-11)13(16)4-2-3-5-14/h10-12H,2-9H2,1H3.
What are the key properties of 5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one has a molecular weight of 243.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one is sourced from PubChem (CID 171938713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).