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

C23H22FN3O3 — CID 67593388

IUPAC4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCCN3CCC(c4noc5cc(F)ccc45)CC3)cccc21
InChIInChI=1S/C23H22FN3O3/c24-16-6-7-17-19(13-16)30-26-21(17)15-8-11-27(12-9-15)10-2-4-14-3-1-5-18-20(14)23(29)25-22(18)28/h1,3,5-7,13,15H,2,4,8-12H2,(H,25,28,29)
InChIKeyHNBCTBKCJGQKRD-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.66
Rot. Bonds5

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

4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione (PubChem CID 67593388) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione
PubChem CID67593388
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCCN3CCC(c4noc5cc(F)ccc45)CC3)cccc21
InChIInChI=1S/C23H22FN3O3/c24-16-6-7-17-19(13-16)30-26-21(17)15-8-11-27(12-9-15)10-2-4-14-3-1-5-18-20(14)23(29)25-22(18)28/h1,3,5-7,13,15H,2,4,8-12H2,(H,25,28,29)
InChIKeyHNBCTBKCJGQKRD-UHFFFAOYSA-N
XLogP3.66
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.66
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-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione (CID 67593388) is 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione is O=C1NC(=O)c2c(CCCN3CCC(c4noc5cc(F)ccc45)CC3)cccc21.
What is the InChIKey of 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is HNBCTBKCJGQKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c24-16-6-7-17-19(13-16)30-26-21(17)15-8-11-27(12-9-15)10-2-4-14-3-1-5-18-20(14)23(29)25-22(18)28/h1,3,5-7,13,15H,2,4,8-12H2,(H,25,28,29).
What are the key properties of 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione?
4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 407.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 67593388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).