1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C25H26FN5O2 — CID 153130496

About 1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 153130496) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
• PubChem CID: 153130496
• Molecular Formula: C25H26FN5O2
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.21
• IUPAC Name: 1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
• SMILES: Cn1cc(-c2ccc3cnc(CC(=O)c4coc(C5CCN(CCF)CC5)n4)cc3c2)cn1
• InChI: InChI=1S/C25H26FN5O2/c1-30-15-21(14-28-30)18-2-3-19-13-27-22(11-20(19)10-18)12-24(32)23-16-33-25(29-23)17-4-7-31(8-5-17)9-6-26/h2-3,10-11,13-17H,4-9,12H2,1H3
• InChIKey: VWQIUNREOPOUMJ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 77.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?

The IUPAC name of 1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 153130496) is 1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

What is the SMILES notation for 1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?

The canonical SMILES for 1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4coc(C5CCN(CCF)CC5)n4)cc3c2)cn1.

What is the InChIKey of 1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?

The InChIKey is VWQIUNREOPOUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-30-15-21(14-28-30)18-2-3-19-13-27-22(11-20(19)10-18)12-24(32)23-16-33-25(29-23)17-4-7-31(8-5-17)9-6-26/h2-3,10-11,13-17H,4-9,12H2,1H3.

What are the key properties of 1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?

1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 447.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 153130496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).