7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane

C11H14ClN3O2 — CID 58414730

IUPAC7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane
SMILESClc1cc(OC2CC3COCC(C2)N3)ncn1
InChIInChI=1S/C11H14ClN3O2/c12-10-3-11(14-6-13-10)17-9-1-7-4-16-5-8(2-9)15-7/h3,6-9,15H,1-2,4-5H2
InChIKeyXNESCJSLMPNONL-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.03
Rot. Bonds2

About 7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane

7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane (PubChem CID 58414730) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane
PubChem CID58414730
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane
SMILESClc1cc(OC2CC3COCC(C2)N3)ncn1
InChIInChI=1S/C11H14ClN3O2/c12-10-3-11(14-6-13-10)17-9-1-7-4-16-5-8(2-9)15-7/h3,6-9,15H,1-2,4-5H2
InChIKeyXNESCJSLMPNONL-UHFFFAOYSA-N
XLogP1.03
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane (CID 58414730) is 7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane is Clc1cc(OC2CC3COCC(C2)N3)ncn1.
What is the InChIKey of 7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane?
The InChIKey is XNESCJSLMPNONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c12-10-3-11(14-6-13-10)17-9-1-7-4-16-5-8(2-9)15-7/h3,6-9,15H,1-2,4-5H2.
What are the key properties of 7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane?
7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane has a molecular weight of 255.70 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 58414730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).