3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone

C14H16N4O2 — CID 171945629

IUPAC3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESO=C(c1cnn2cccnc12)C1CC2COCC(C1)N2
InChIInChI=1S/C14H16N4O2/c19-13(9-4-10-7-20-8-11(5-9)17-10)12-6-16-18-3-1-2-15-14(12)18/h1-3,6,9-11,17H,4-5,7-8H2
InChIKeyKFPBTEKNMCUSNH-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.68
Rot. Bonds2

About 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone

3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone (PubChem CID 171945629) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone.

Molecular Properties

Compound Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone
PubChem CID171945629
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESO=C(c1cnn2cccnc12)C1CC2COCC(C1)N2
InChIInChI=1S/C14H16N4O2/c19-13(9-4-10-7-20-8-11(5-9)17-10)12-6-16-18-3-1-2-15-14(12)18/h1-3,6,9-11,17H,4-5,7-8H2
InChIKeyKFPBTEKNMCUSNH-UHFFFAOYSA-N
XLogP0.68
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone (CID 171945629) is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone.
What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone is O=C(c1cnn2cccnc12)C1CC2COCC(C1)N2.
What is the InChIKey of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The InChIKey is KFPBTEKNMCUSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c19-13(9-4-10-7-20-8-11(5-9)17-10)12-6-16-18-3-1-2-15-14(12)18/h1-3,6,9-11,17H,4-5,7-8H2.
What are the key properties of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone?
3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone has a molecular weight of 272.31 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrazolo[1,5-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 171945629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).