3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

C23H23FN2O — CID 19886385

IUPAC3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCC4=Cc5ccccc54)CC3)noc2c1
InChIInChI=1S/C23H23FN2O/c24-19-7-8-21-22(15-19)27-25-23(21)16-9-12-26(13-10-16)11-3-5-18-14-17-4-1-2-6-20(17)18/h1-2,4,6-8,14-16H,3,5,9-13H2
InChIKeyVVHLOYZZNITJGH-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.48
Rot. Bonds5

About 3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 19886385) has the molecular formula C23H23FN2O and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID19886385
Molecular FormulaC23H23FN2O
Molecular Weight362.45 g/mol
Exact Mass362.18
IUPAC Name3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCC4=Cc5ccccc54)CC3)noc2c1
InChIInChI=1S/C23H23FN2O/c24-19-7-8-21-22(15-19)27-25-23(21)16-9-12-26(13-10-16)11-3-5-18-14-17-4-1-2-6-20(17)18/h1-2,4,6-8,14-16H,3,5,9-13H2
InChIKeyVVHLOYZZNITJGH-UHFFFAOYSA-N
XLogP5.48
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 19886385) is 3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCC4=Cc5ccccc54)CC3)noc2c1.
What is the InChIKey of 3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is VVHLOYZZNITJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O/c24-19-7-8-21-22(15-19)27-25-23(21)16-9-12-26(13-10-16)11-3-5-18-14-17-4-1-2-6-20(17)18/h1-2,4,6-8,14-16H,3,5,9-13H2.
What are the key properties of 3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 362.45 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 19886385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).