1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one

C20H22N2O2 — CID 22486206

IUPAC1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one
SMILESO=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1
InChIInChI=1S/C20H22N2O2/c23-17(20-22-19-18(24-20)14-9-15-21-19)13-8-3-1-2-5-10-16-11-6-4-7-12-16/h4,6-7,9,11-12,14-15H,1-3,5,8,10,13H2
InChIKeyGXQAETSBOHYOSV-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.99
Rot. Bonds9

About 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one

1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one (PubChem CID 22486206) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one.

Molecular Properties

Compound Name1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one
PubChem CID22486206
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one
SMILESO=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1
InChIInChI=1S/C20H22N2O2/c23-17(20-22-19-18(24-20)14-9-15-21-19)13-8-3-1-2-5-10-16-11-6-4-7-12-16/h4,6-7,9,11-12,14-15H,1-3,5,8,10,13H2
InChIKeyGXQAETSBOHYOSV-UHFFFAOYSA-N
XLogP4.99
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one?
The IUPAC name of 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one (CID 22486206) is 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one.
What is the SMILES notation for 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one?
The canonical SMILES for 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one is O=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1.
What is the InChIKey of 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one?
The InChIKey is GXQAETSBOHYOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-17(20-22-19-18(24-20)14-9-15-21-19)13-8-3-1-2-5-10-16-11-6-4-7-12-16/h4,6-7,9,11-12,14-15H,1-3,5,8,10,13H2.
What are the key properties of 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one?
1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one has a molecular weight of 322.41 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-8-phenyloctan-1-one is sourced from PubChem (CID 22486206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).