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

C12H15N3O2 — CID 171937618

IUPAC3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrimidin-5-yl)methanone
SMILESO=C(c1cncnc1)C1CC2COCC(C1)N2
InChIInChI=1S/C12H15N3O2/c16-12(9-3-13-7-14-4-9)8-1-10-5-17-6-11(2-8)15-10/h3-4,7-8,10-11,15H,1-2,5-6H2
InChIKeyJKIURQBWPKFKAU-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.43
Rot. Bonds2

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

3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrimidin-5-yl)methanone (PubChem CID 171937618) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrimidin-5-yl)methanone.

Molecular Properties

Compound Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrimidin-5-yl)methanone
PubChem CID171937618
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrimidin-5-yl)methanone
SMILESO=C(c1cncnc1)C1CC2COCC(C1)N2
InChIInChI=1S/C12H15N3O2/c16-12(9-3-13-7-14-4-9)8-1-10-5-17-6-11(2-8)15-10/h3-4,7-8,10-11,15H,1-2,5-6H2
InChIKeyJKIURQBWPKFKAU-UHFFFAOYSA-N
XLogP0.43
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrimidin-5-yl)methanone?
The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrimidin-5-yl)methanone (CID 171937618) is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrimidin-5-yl)methanone.
What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrimidin-5-yl)methanone?
The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrimidin-5-yl)methanone is O=C(c1cncnc1)C1CC2COCC(C1)N2.
What is the InChIKey of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrimidin-5-yl)methanone?
The InChIKey is JKIURQBWPKFKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c16-12(9-3-13-7-14-4-9)8-1-10-5-17-6-11(2-8)15-10/h3-4,7-8,10-11,15H,1-2,5-6H2.
What are the key properties of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrimidin-5-yl)methanone?
3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrimidin-5-yl)methanone has a molecular weight of 233.27 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(pyrimidin-5-yl)methanone is sourced from PubChem (CID 171937618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).