3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione

C17H21FN4O3 — CID 170065354

IUPAC3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(F)c(N4CCNCC4)cc3C2O)C(=O)N1
InChIInChI=1S/C17H21FN4O3/c18-12-7-10-9-22(13-1-2-15(23)20-16(13)24)17(25)11(10)8-14(12)21-5-3-19-4-6-21/h7-8,13,17,19,25H,1-6,9H2,(H,20,23,24)
InChIKeyGDVGOBDZSAINGL-UHFFFAOYSA-N
MW348.38 g/mol
LogP-0.15
Rot. Bonds2

About 3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione

3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione (PubChem CID 170065354) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
PubChem CID170065354
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(F)c(N4CCNCC4)cc3C2O)C(=O)N1
InChIInChI=1S/C17H21FN4O3/c18-12-7-10-9-22(13-1-2-15(23)20-16(13)24)17(25)11(10)8-14(12)21-5-3-19-4-6-21/h7-8,13,17,19,25H,1-6,9H2,(H,20,23,24)
InChIKeyGDVGOBDZSAINGL-UHFFFAOYSA-N
XLogP-0.15
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione (CID 170065354) is 3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione is O=C1CCC(N2Cc3cc(F)c(N4CCNCC4)cc3C2O)C(=O)N1.
What is the InChIKey of 3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione?
The InChIKey is GDVGOBDZSAINGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c18-12-7-10-9-22(13-1-2-15(23)20-16(13)24)17(25)11(10)8-14(12)21-5-3-19-4-6-21/h7-8,13,17,19,25H,1-6,9H2,(H,20,23,24).
What are the key properties of 3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione?
3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione has a molecular weight of 348.38 g/mol, XLogP of -0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1-hydroxy-6-piperazin-1-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 170065354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).