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

C21H24FN3O — CID 22068346

IUPAC6-fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole
SMILESFc1ccc2c(CCCC3CCN(Cc4ccncc4)CC3)noc2c1
InChIInChI=1S/C21H24FN3O/c22-18-4-5-19-20(24-26-21(19)14-18)3-1-2-16-8-12-25(13-9-16)15-17-6-10-23-11-7-17/h4-7,10-11,14,16H,1-3,8-9,12-13,15H2
InChIKeyPUPNWNXUYBNQOJ-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.60
Rot. Bonds6

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

6-fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole (PubChem CID 22068346) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is 6-fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole
PubChem CID22068346
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name6-fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole
SMILESFc1ccc2c(CCCC3CCN(Cc4ccncc4)CC3)noc2c1
InChIInChI=1S/C21H24FN3O/c22-18-4-5-19-20(24-26-21(19)14-18)3-1-2-16-8-12-25(13-9-16)15-17-6-10-23-11-7-17/h4-7,10-11,14,16H,1-3,8-9,12-13,15H2
InChIKeyPUPNWNXUYBNQOJ-UHFFFAOYSA-N
XLogP4.60
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole (CID 22068346) is 6-fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole is Fc1ccc2c(CCCC3CCN(Cc4ccncc4)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole?
The InChIKey is PUPNWNXUYBNQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O/c22-18-4-5-19-20(24-26-21(19)14-18)3-1-2-16-8-12-25(13-9-16)15-17-6-10-23-11-7-17/h4-7,10-11,14,16H,1-3,8-9,12-13,15H2.
What are the key properties of 6-fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole?
6-fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole has a molecular weight of 353.44 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole is sourced from PubChem (CID 22068346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).