6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole

C20H22FN3O — CID 22068433

IUPAC6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole
SMILESFc1ccc2c(CCC3CCN(Cc4ccncc4)CC3)noc2c1
InChIInChI=1S/C20H22FN3O/c21-17-2-3-18-19(23-25-20(18)13-17)4-1-15-7-11-24(12-8-15)14-16-5-9-22-10-6-16/h2-3,5-6,9-10,13,15H,1,4,7-8,11-12,14H2
InChIKeyFPSXXXNHQQMXJH-UHFFFAOYSA-N
MW339.41 g/mol
LogP4.21
Rot. Bonds5

About 6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole

6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole (PubChem CID 22068433) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole
PubChem CID22068433
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole
SMILESFc1ccc2c(CCC3CCN(Cc4ccncc4)CC3)noc2c1
InChIInChI=1S/C20H22FN3O/c21-17-2-3-18-19(23-25-20(18)13-17)4-1-15-7-11-24(12-8-15)14-16-5-9-22-10-6-16/h2-3,5-6,9-10,13,15H,1,4,7-8,11-12,14H2
InChIKeyFPSXXXNHQQMXJH-UHFFFAOYSA-N
XLogP4.21
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole (CID 22068433) is 6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole is Fc1ccc2c(CCC3CCN(Cc4ccncc4)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole?
The InChIKey is FPSXXXNHQQMXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O/c21-17-2-3-18-19(23-25-20(18)13-17)4-1-15-7-11-24(12-8-15)14-16-5-9-22-10-6-16/h2-3,5-6,9-10,13,15H,1,4,7-8,11-12,14H2.
What are the key properties of 6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole?
6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole has a molecular weight of 339.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole is sourced from PubChem (CID 22068433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).