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

C22H20FN3O3 — CID 67691528

IUPAC4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCN3CCC(c4onc5cc(F)ccc45)CC3)cccc21
InChIInChI=1S/C22H20FN3O3/c23-15-4-5-16-18(12-15)25-29-20(16)14-7-10-26(11-8-14)9-6-13-2-1-3-17-19(13)22(28)24-21(17)27/h1-5,12,14H,6-11H2,(H,24,27,28)
InChIKeyFJWZDFRNAFJJGT-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.27
Rot. Bonds4

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

4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 67691528) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID67691528
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCN3CCC(c4onc5cc(F)ccc45)CC3)cccc21
InChIInChI=1S/C22H20FN3O3/c23-15-4-5-16-18(12-15)25-29-20(16)14-7-10-26(11-8-14)9-6-13-2-1-3-17-19(13)22(28)24-21(17)27/h1-5,12,14H,6-11H2,(H,24,27,28)
InChIKeyFJWZDFRNAFJJGT-UHFFFAOYSA-N
XLogP3.27
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
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 4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione (CID 67691528) is 4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione is O=C1NC(=O)c2c(CCN3CCC(c4onc5cc(F)ccc45)CC3)cccc21.
What is the InChIKey of 4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is FJWZDFRNAFJJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-15-4-5-16-18(12-15)25-29-20(16)14-7-10-26(11-8-14)9-6-13-2-1-3-17-19(13)22(28)24-21(17)27/h1-5,12,14H,6-11H2,(H,24,27,28).
What are the key properties of 4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
4-[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 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 67691528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).