6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one

C13H22FNO2 — CID 171938032

IUPAC6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one
SMILESO=C(CCCCCF)C1CC2COCC(C1)N2
InChIInChI=1S/C13H22FNO2/c14-5-3-1-2-4-13(16)10-6-11-8-17-9-12(7-10)15-11/h10-12,15H,1-9H2
InChIKeyIIPGHMTYFKKDJE-UHFFFAOYSA-N
MW243.32 g/mol
LogP1.85
Rot. Bonds6

About 6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one

6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one (PubChem CID 171938032) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is 6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one.

Molecular Properties

Compound Name6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one
PubChem CID171938032
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Name6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one
SMILESO=C(CCCCCF)C1CC2COCC(C1)N2
InChIInChI=1S/C13H22FNO2/c14-5-3-1-2-4-13(16)10-6-11-8-17-9-12(7-10)15-11/h10-12,15H,1-9H2
InChIKeyIIPGHMTYFKKDJE-UHFFFAOYSA-N
XLogP1.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(7S)-6,6-difluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]propan-2-one
CID 121307895
1-[(7R)-6,6-difluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]propan-2-one
CID 121307896
6-Fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one
CID 171938033
5-Fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171938712
5-Fluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171938713
5,5,5-Trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171950150
5,5,5-Trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171950151
4,5,5-Trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one
CID 171950175
1-(3-Oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 130416280
3-Oxa-9-azabicyclo[3.3.1]nonane-7-carbaldehyde
CID 171936336
2-Methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one
CID 171938878
1-(Oxan-3-yl)-3-piperidin-2-ylpropan-1-one
CID 107138340

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one?
The IUPAC name of 6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one (CID 171938032) is 6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one.
What is the SMILES notation for 6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one?
The canonical SMILES for 6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one is O=C(CCCCCF)C1CC2COCC(C1)N2.
What is the InChIKey of 6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one?
The InChIKey is IIPGHMTYFKKDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO2/c14-5-3-1-2-4-13(16)10-6-11-8-17-9-12(7-10)15-11/h10-12,15H,1-9H2.
What are the key properties of 6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one?
6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one has a molecular weight of 243.32 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one is sourced from PubChem (CID 171938032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).