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

C13H12FN3O6 — CID 145070039

IUPAC3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3-hydroxypiperidine-2,6-dione
SMILESNc1c(O)c(F)c(O)c2c1CN(C1(O)CCC(=O)NC1=O)C2=O
InChIInChI=1S/C13H12FN3O6/c14-7-9(19)6-4(8(15)10(7)20)3-17(11(6)21)13(23)2-1-5(18)16-12(13)22/h19-20,23H,1-3,15H2,(H,16,18,22)
InChIKeyCAQHRRSQKUFBQU-UHFFFAOYSA-N
MW325.25 g/mol
LogP-1.10
Rot. Bonds1

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

3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3-hydroxypiperidine-2,6-dione (PubChem CID 145070039) has the molecular formula C13H12FN3O6 and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3-hydroxypiperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3-hydroxypiperidine-2,6-dione
PubChem CID145070039
Molecular FormulaC13H12FN3O6
Molecular Weight325.25 g/mol
Exact Mass325.07
IUPAC Name3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3-hydroxypiperidine-2,6-dione
SMILESNc1c(O)c(F)c(O)c2c1CN(C1(O)CCC(=O)NC1=O)C2=O
InChIInChI=1S/C13H12FN3O6/c14-7-9(19)6-4(8(15)10(7)20)3-17(11(6)21)13(23)2-1-5(18)16-12(13)22/h19-20,23H,1-3,15H2,(H,16,18,22)
InChIKeyCAQHRRSQKUFBQU-UHFFFAOYSA-N
XLogP-1.10
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-hydroxypiperidine-2,6-dione?
The IUPAC name of 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3-hydroxypiperidine-2,6-dione (CID 145070039) is 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3-hydroxypiperidine-2,6-dione.
What is the SMILES notation for 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3-hydroxypiperidine-2,6-dione?
The canonical SMILES for 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3-hydroxypiperidine-2,6-dione is Nc1c(O)c(F)c(O)c2c1CN(C1(O)CCC(=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-hydroxypiperidine-2,6-dione?
The InChIKey is CAQHRRSQKUFBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O6/c14-7-9(19)6-4(8(15)10(7)20)3-17(11(6)21)13(23)2-1-5(18)16-12(13)22/h19-20,23H,1-3,15H2,(H,16,18,22).
What are the key properties of 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3-hydroxypiperidine-2,6-dione?
3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3-hydroxypiperidine-2,6-dione has a molecular weight of 325.25 g/mol, XLogP of -1.10, 1 rotatable bonds, 5 hydrogen bond donors, and 7 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-hydroxypiperidine-2,6-dione is sourced from PubChem (CID 145070039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).