2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one

C22H22ClN3O3 — CID 169412479

About 2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one

2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one (PubChem CID 169412479) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• PubChem CID: 169412479
• Molecular Formula: C22H22ClN3O3
• Molecular Weight: 411.89 g/mol
• Exact Mass: 411.13
• IUPAC Name: 2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• SMILES: CC(Oc1cccc(Cl)c1)C(=O)N1CCc2oc(CCc3cccnc3)nc2C1
• InChI: InChI=1S/C22H22ClN3O3/c1-15(28-18-6-2-5-17(23)12-18)22(27)26-11-9-20-19(14-26)25-21(29-20)8-7-16-4-3-10-24-13-16/h2-6,10,12-13,15H,7-9,11,14H2,1H3
• InChIKey: QJCHVUPWCUEVNA-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.89
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?

The IUPAC name of 2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one (CID 169412479) is 2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one.

What is the SMILES notation for 2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?

The canonical SMILES for 2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one is CC(Oc1cccc(Cl)c1)C(=O)N1CCc2oc(CCc3cccnc3)nc2C1.

What is the InChIKey of 2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?

The InChIKey is QJCHVUPWCUEVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-15(28-18-6-2-5-17(23)12-18)22(27)26-11-9-20-19(14-26)25-21(29-20)8-7-16-4-3-10-24-13-16/h2-6,10,12-13,15H,7-9,11,14H2,1H3.

What are the key properties of 2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?

2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one has a molecular weight of 411.89 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 169412479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).