5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one

C18H18N4O3 — CID 11290695

IUPAC5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3cnc(O[C@H]4CN5CCC4CC5)nc3)ccc2o1
InChIInChI=1S/C18H18N4O3/c23-18-21-14-7-12(1-2-15(14)25-18)13-8-19-17(20-9-13)24-16-10-22-5-3-11(16)4-6-22/h1-2,7-9,11,16H,3-6,10H2,(H,21,23)/t16-/m0/s1
InChIKeyHFEZNZAPCVCKMP-INIZCTEOSA-N
MW338.37 g/mol
LogP2.05
Rot. Bonds3

About 5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one

5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 11290695) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one
PubChem CID11290695
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3cnc(O[C@H]4CN5CCC4CC5)nc3)ccc2o1
InChIInChI=1S/C18H18N4O3/c23-18-21-14-7-12(1-2-15(14)25-18)13-8-19-17(20-9-13)24-16-10-22-5-3-11(16)4-6-22/h1-2,7-9,11,16H,3-6,10H2,(H,21,23)/t16-/m0/s1
InChIKeyHFEZNZAPCVCKMP-INIZCTEOSA-N
XLogP2.05
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one (CID 11290695) is 5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(-c3cnc(O[C@H]4CN5CCC4CC5)nc3)ccc2o1.
What is the InChIKey of 5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is HFEZNZAPCVCKMP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-18-21-14-7-12(1-2-15(14)25-18)13-8-19-17(20-9-13)24-16-10-22-5-3-11(16)4-6-22/h1-2,7-9,11,16H,3-6,10H2,(H,21,23)/t16-/m0/s1.
What are the key properties of 5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one?
5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 338.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 11290695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).