3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one

C14H14N4O2 — CID 102012296

IUPAC3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one
SMILESO=c1[nH]c2c(n1-c1nc3ncccc3o1)CCCCC2
InChIInChI=1S/C14H14N4O2/c19-13-16-9-5-2-1-3-6-10(9)18(13)14-17-12-11(20-14)7-4-8-15-12/h4,7-8H,1-3,5-6H2,(H,16,19)
InChIKeyJYRZNIXHSCWKPE-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.97
Rot. Bonds1

About 3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one

3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one (PubChem CID 102012296) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one.

Molecular Properties

Compound Name3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one
PubChem CID102012296
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one
SMILESO=c1[nH]c2c(n1-c1nc3ncccc3o1)CCCCC2
InChIInChI=1S/C14H14N4O2/c19-13-16-9-5-2-1-3-6-10(9)18(13)14-17-12-11(20-14)7-4-8-15-12/h4,7-8H,1-3,5-6H2,(H,16,19)
InChIKeyJYRZNIXHSCWKPE-UHFFFAOYSA-N
XLogP1.97
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one?
The IUPAC name of 3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one (CID 102012296) is 3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one.
What is the SMILES notation for 3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one?
The canonical SMILES for 3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one is O=c1[nH]c2c(n1-c1nc3ncccc3o1)CCCCC2.
What is the InChIKey of 3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one?
The InChIKey is JYRZNIXHSCWKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c19-13-16-9-5-2-1-3-6-10(9)18(13)14-17-12-11(20-14)7-4-8-15-12/h4,7-8H,1-3,5-6H2,(H,16,19).
What are the key properties of 3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one?
3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one has a molecular weight of 270.29 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-one is sourced from PubChem (CID 102012296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).