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

C22H22FN3O2 — CID 13078378

IUPAC3-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CCC(c4noc5ccccc45)CC3)noc2c1
InChIInChI=1S/C22H22FN3O2/c23-16-7-8-17-19(24-28-21(17)14-16)5-3-11-26-12-9-15(10-13-26)22-18-4-1-2-6-20(18)27-25-22/h1-2,4,6-8,14-15H,3,5,9-13H2
InChIKeySBKUCRJLQPSAKG-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.92
Rot. Bonds5

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

3-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole (PubChem CID 13078378) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
PubChem CID13078378
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name3-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CCC(c4noc5ccccc45)CC3)noc2c1
InChIInChI=1S/C22H22FN3O2/c23-16-7-8-17-19(24-28-21(17)14-16)5-3-11-26-12-9-15(10-13-26)22-18-4-1-2-6-20(18)27-25-22/h1-2,4,6-8,14-15H,3,5,9-13H2
InChIKeySBKUCRJLQPSAKG-UHFFFAOYSA-N
XLogP4.92
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole (CID 13078378) is 3-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(CCCN3CCC(c4noc5ccccc45)CC3)noc2c1.
What is the InChIKey of 3-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The InChIKey is SBKUCRJLQPSAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c23-16-7-8-17-19(24-28-21(17)14-16)5-3-11-26-12-9-15(10-13-26)22-18-4-1-2-6-20(18)27-25-22/h1-2,4,6-8,14-15H,3,5,9-13H2.
What are the key properties of 3-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
3-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole has a molecular weight of 379.44 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 13078378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).