5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione

C14H12FN3O2 — CID 17382562

IUPAC5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione
SMILESO=C1c2ccc(F)cc2C(=O)N1CCCn1ccnc1
InChIInChI=1S/C14H12FN3O2/c15-10-2-3-11-12(8-10)14(20)18(13(11)19)6-1-5-17-7-4-16-9-17/h2-4,7-9H,1,5-6H2
InChIKeySBBKLSZMCPOCEB-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.71
Rot. Bonds4

About 5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione

5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione (PubChem CID 17382562) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is 5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione
PubChem CID17382562
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione
SMILESO=C1c2ccc(F)cc2C(=O)N1CCCn1ccnc1
InChIInChI=1S/C14H12FN3O2/c15-10-2-3-11-12(8-10)14(20)18(13(11)19)6-1-5-17-7-4-16-9-17/h2-4,7-9H,1,5-6H2
InChIKeySBBKLSZMCPOCEB-UHFFFAOYSA-N
XLogP1.71
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione?
The IUPAC name of 5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione (CID 17382562) is 5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione?
The canonical SMILES for 5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione is O=C1c2ccc(F)cc2C(=O)N1CCCn1ccnc1.
What is the InChIKey of 5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione?
The InChIKey is SBBKLSZMCPOCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c15-10-2-3-11-12(8-10)14(20)18(13(11)19)6-1-5-17-7-4-16-9-17/h2-4,7-9H,1,5-6H2.
What are the key properties of 5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione?
5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione has a molecular weight of 273.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 17382562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).