5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione

C13H12FN3O11 — CID 145070784

IUPAC5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione
SMILESNc1c(O)c(F)c(O)c2c1C(O)(O)N(C1C(=O)NC(=O)C(O)(O)C1(O)O)C2=O
InChIInChI=1S/C13H12FN3O11/c14-3-5(18)1-2(4(15)6(3)19)13(27,28)17(9(1)21)7-8(20)16-10(22)12(25,26)11(7,23)24/h7,18-19,23-28H,15H2,(H,16,20,22)
InChIKeyLEHGDOWMRVIBSR-UHFFFAOYSA-N
MW405.25 g/mol
LogP-5.24
Rot. Bonds1

About 5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione

5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione (PubChem CID 145070784) has the molecular formula C13H12FN3O11 and a molecular weight of 405.25 g/mol. Its IUPAC name is 5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione.

Molecular Properties

Compound Name5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione
PubChem CID145070784
Molecular FormulaC13H12FN3O11
Molecular Weight405.25 g/mol
Exact Mass405.05
IUPAC Name5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione
SMILESNc1c(O)c(F)c(O)c2c1C(O)(O)N(C1C(=O)NC(=O)C(O)(O)C1(O)O)C2=O
InChIInChI=1S/C13H12FN3O11/c14-3-5(18)1-2(4(15)6(3)19)13(27,28)17(9(1)21)7-8(20)16-10(22)12(25,26)11(7,23)24/h7,18-19,23-28H,15H2,(H,16,20,22)
InChIKeyLEHGDOWMRVIBSR-UHFFFAOYSA-N
XLogP-5.24
TPSA254.34 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500405.25
LogP ≤ 5-5.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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 5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
The IUPAC name of 5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione (CID 145070784) is 5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione.
What is the SMILES notation for 5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
The canonical SMILES for 5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione is Nc1c(O)c(F)c(O)c2c1C(O)(O)N(C1C(=O)NC(=O)C(O)(O)C1(O)O)C2=O.
What is the InChIKey of 5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
The InChIKey is LEHGDOWMRVIBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O11/c14-3-5(18)1-2(4(15)6(3)19)13(27,28)17(9(1)21)7-8(20)16-10(22)12(25,26)11(7,23)24/h7,18-19,23-28H,15H2,(H,16,20,22).
What are the key properties of 5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione has a molecular weight of 405.25 g/mol, XLogP of -5.24, 1 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione is sourced from PubChem (CID 145070784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).