3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione

C13H12FN3O8 — CID 145070739

IUPAC3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione
SMILESNc1c(O)c(F)c(O)c2c1CN(C1(O)CC(O)(O)C(=O)NC1=O)C2=O
InChIInChI=1S/C13H12FN3O8/c14-5-7(18)4-3(6(15)8(5)19)1-17(9(4)20)12(23)2-13(24,25)11(22)16-10(12)21/h18-19,23-25H,1-2,15H2,(H,16,21,22)
InChIKeyQBKHYVHJLZIFIC-UHFFFAOYSA-N
MW357.25 g/mol
LogP-2.81
Rot. Bonds1

About 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione

3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione (PubChem CID 145070739) has the molecular formula C13H12FN3O8 and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione
PubChem CID145070739
Molecular FormulaC13H12FN3O8
Molecular Weight357.25 g/mol
Exact Mass357.06
IUPAC Name3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione
SMILESNc1c(O)c(F)c(O)c2c1CN(C1(O)CC(O)(O)C(=O)NC1=O)C2=O
InChIInChI=1S/C13H12FN3O8/c14-5-7(18)4-3(6(15)8(5)19)1-17(9(4)20)12(23)2-13(24,25)11(22)16-10(12)21/h18-19,23-25H,1-2,15H2,(H,16,21,22)
InChIKeyQBKHYVHJLZIFIC-UHFFFAOYSA-N
XLogP-2.81
TPSA193.65 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.25
LogP ≤ 5-2.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione?
The IUPAC name of 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione (CID 145070739) is 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione.
What is the SMILES notation for 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione?
The canonical SMILES for 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione is Nc1c(O)c(F)c(O)c2c1CN(C1(O)CC(O)(O)C(=O)NC1=O)C2=O.
What is the InChIKey of 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione?
The InChIKey is QBKHYVHJLZIFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O8/c14-5-7(18)4-3(6(15)8(5)19)1-17(9(4)20)12(23)2-13(24,25)11(22)16-10(12)21/h18-19,23-25H,1-2,15H2,(H,16,21,22).
What are the key properties of 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione?
3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione has a molecular weight of 357.25 g/mol, XLogP of -2.81, 1 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,5,5-trihydroxypiperidine-2,6-dione is sourced from PubChem (CID 145070739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).