4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione

C24H24FN3O3 — CID 67655716

IUPAC4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cccc21
InChIInChI=1S/C24H24FN3O3/c25-17-7-8-18-20(14-17)31-27-22(18)16-9-12-28(13-10-16)11-2-1-4-15-5-3-6-19-21(15)24(30)26-23(19)29/h3,5-8,14,16H,1-2,4,9-13H2,(H,26,29,30)
InChIKeyXIVNTKOZNAMCDQ-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.05
Rot. Bonds6

About 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione

4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 67655716) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
PubChem CID67655716
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cccc21
InChIInChI=1S/C24H24FN3O3/c25-17-7-8-18-20(14-17)31-27-22(18)16-9-12-28(13-10-16)11-2-1-4-15-5-3-6-19-21(15)24(30)26-23(19)29/h3,5-8,14,16H,1-2,4,9-13H2,(H,26,29,30)
InChIKeyXIVNTKOZNAMCDQ-UHFFFAOYSA-N
XLogP4.05
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione (CID 67655716) is 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione is O=C1NC(=O)c2c(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cccc21.
What is the InChIKey of 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is XIVNTKOZNAMCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c25-17-7-8-18-20(14-17)31-27-22(18)16-9-12-28(13-10-16)11-2-1-4-15-5-3-6-19-21(15)24(30)26-23(19)29/h3,5-8,14,16H,1-2,4,9-13H2,(H,26,29,30).
What are the key properties of 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione?
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 421.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 67655716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).