3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione

C17H19FN4O4 — CID 155468827

IUPAC3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(N4CCNCC4)cc3C2O)C(=O)N1
InChIInChI=1S/C17H19FN4O4/c18-11-7-9-10(8-13(11)21-5-3-19-4-6-21)17(26)22(16(9)25)12-1-2-14(23)20-15(12)24/h7-8,12,17,19,26H,1-6H2,(H,20,23,24)
InChIKeyVRWMJMRONUHWES-UHFFFAOYSA-N
MW362.36 g/mol
LogP-0.51
Rot. Bonds2

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

3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 155468827) has the molecular formula C17H19FN4O4 and a molecular weight of 362.36 g/mol. Its IUPAC name is 3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID155468827
Molecular FormulaC17H19FN4O4
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(N4CCNCC4)cc3C2O)C(=O)N1
InChIInChI=1S/C17H19FN4O4/c18-11-7-9-10(8-13(11)21-5-3-19-4-6-21)17(26)22(16(9)25)12-1-2-14(23)20-15(12)24/h7-8,12,17,19,26H,1-6H2,(H,20,23,24)
InChIKeyVRWMJMRONUHWES-UHFFFAOYSA-N
XLogP-0.51
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione (CID 155468827) is 3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cc(F)c(N4CCNCC4)cc3C2O)C(=O)N1.
What is the InChIKey of 3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is VRWMJMRONUHWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4/c18-11-7-9-10(8-13(11)21-5-3-19-4-6-21)17(26)22(16(9)25)12-1-2-14(23)20-15(12)24/h7-8,12,17,19,26H,1-6H2,(H,20,23,24).
What are the key properties of 3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione?
3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 362.36 g/mol, XLogP of -0.51, 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-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 155468827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).