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

C13H12FN3O10 — CID 145070233

IUPAC3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,4,4,5,5-pentahydroxypiperidine-2,6-dione
SMILESNc1c(O)c(F)c(O)c2c1CN(C1(O)C(=O)NC(=O)C(O)(O)C1(O)O)C2=O
InChIInChI=1S/C13H12FN3O10/c14-4-6(18)3-2(5(15)7(4)19)1-17(8(3)20)11(23)9(21)16-10(22)12(24,25)13(11,26)27/h18-19,23-27H,1,15H2,(H,16,21,22)
InChIKeySAQDUNRTYJGRGA-UHFFFAOYSA-N
MW389.25 g/mol
LogP-4.52
Rot. Bonds1

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

3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,4,4,5,5-pentahydroxypiperidine-2,6-dione (PubChem CID 145070233) has the molecular formula C13H12FN3O10 and a molecular weight of 389.25 g/mol. Its IUPAC name is 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,4,4,5,5-pentahydroxypiperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,4,4,5,5-pentahydroxypiperidine-2,6-dione
PubChem CID145070233
Molecular FormulaC13H12FN3O10
Molecular Weight389.25 g/mol
Exact Mass389.05
IUPAC Name3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,4,4,5,5-pentahydroxypiperidine-2,6-dione
SMILESNc1c(O)c(F)c(O)c2c1CN(C1(O)C(=O)NC(=O)C(O)(O)C1(O)O)C2=O
InChIInChI=1S/C13H12FN3O10/c14-4-6(18)3-2(5(15)7(4)19)1-17(8(3)20)11(23)9(21)16-10(22)12(24,25)13(11,26)27/h18-19,23-27H,1,15H2,(H,16,21,22)
InChIKeySAQDUNRTYJGRGA-UHFFFAOYSA-N
XLogP-4.52
TPSA234.11 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500389.25
LogP ≤ 5-4.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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)-3,4,4,5,5-pentahydroxypiperidine-2,6-dione?
The IUPAC name of 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,4,4,5,5-pentahydroxypiperidine-2,6-dione (CID 145070233) is 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,4,4,5,5-pentahydroxypiperidine-2,6-dione.
What is the SMILES notation for 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,4,4,5,5-pentahydroxypiperidine-2,6-dione?
The canonical SMILES for 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,4,4,5,5-pentahydroxypiperidine-2,6-dione is Nc1c(O)c(F)c(O)c2c1CN(C1(O)C(=O)NC(=O)C(O)(O)C1(O)O)C2=O.
What is the InChIKey of 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,4,4,5,5-pentahydroxypiperidine-2,6-dione?
The InChIKey is SAQDUNRTYJGRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O10/c14-4-6(18)3-2(5(15)7(4)19)1-17(8(3)20)11(23)9(21)16-10(22)12(24,25)13(11,26)27/h18-19,23-27H,1,15H2,(H,16,21,22).
What are the key properties of 3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,4,4,5,5-pentahydroxypiperidine-2,6-dione?
3-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,4,4,5,5-pentahydroxypiperidine-2,6-dione has a molecular weight of 389.25 g/mol, XLogP of -4.52, 1 rotatable bonds, 9 hydrogen bond donors, and 11 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)-3,4,4,5,5-pentahydroxypiperidine-2,6-dione is sourced from PubChem (CID 145070233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).