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

C22H20FN3O3 — CID 67691316

IUPAC2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCC(c2onc3cc(F)ccc23)CC1
InChIInChI=1S/C22H20FN3O3/c23-15-5-6-18-19(13-15)24-29-20(18)14-7-9-25(10-8-14)11-12-26-21(27)16-3-1-2-4-17(16)22(26)28/h1-6,13-14H,7-12H2
InChIKeyRIQCJSVZVIBFNR-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.44
Rot. Bonds4

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

2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 67691316) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID67691316
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCC(c2onc3cc(F)ccc23)CC1
InChIInChI=1S/C22H20FN3O3/c23-15-5-6-18-19(13-15)24-29-20(18)14-7-9-25(10-8-14)11-12-26-21(27)16-3-1-2-4-17(16)22(26)28/h1-6,13-14H,7-12H2
InChIKeyRIQCJSVZVIBFNR-UHFFFAOYSA-N
XLogP3.44
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione (CID 67691316) is 2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCN1CCC(c2onc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is RIQCJSVZVIBFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-15-5-6-18-19(13-15)24-29-20(18)14-7-9-25(10-8-14)11-12-26-21(27)16-3-1-2-4-17(16)22(26)28/h1-6,13-14H,7-12H2.
What are the key properties of 2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 393.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 67691316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).