3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione

C13H12FN3O15 — CID 146541093

IUPAC3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione
SMILESO=C1c2c(O)c(F)c(O)c(N(O)O)c2C(O)(O)N1C1(O)C(=O)N(O)C(=O)C(O)(O)C1(O)O
InChIInChI=1S/C13H12FN3O15/c14-3-5(18)1-2(4(6(3)19)17(31)32)12(26,27)16(7(1)20)10(23)8(21)15(30)9(22)11(24,25)13(10,28)29/h18-19,23-32H
InChIKeyGDFWMTMHEVIEIY-UHFFFAOYSA-N
MW469.24 g/mol
LogP-5.82
Rot. Bonds2

About 3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione

3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione (PubChem CID 146541093) has the molecular formula C13H12FN3O15 and a molecular weight of 469.24 g/mol. Its IUPAC name is 3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione
PubChem CID146541093
Molecular FormulaC13H12FN3O15
Molecular Weight469.24 g/mol
Exact Mass469.03
IUPAC Name3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione
SMILESO=C1c2c(O)c(F)c(O)c(N(O)O)c2C(O)(O)N1C1(O)C(=O)N(O)C(=O)C(O)(O)C1(O)O
InChIInChI=1S/C13H12FN3O15/c14-3-5(18)1-2(4(6(3)19)17(31)32)12(26,27)16(7(1)20)10(23)8(21)15(30)9(22)11(24,25)13(10,28)29/h18-19,23-32H
InChIKeyGDFWMTMHEVIEIY-UHFFFAOYSA-N
XLogP-5.82
TPSA303.69 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500469.24
LogP ≤ 5-5.82
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione?
The IUPAC name of 3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione (CID 146541093) is 3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione.
What is the SMILES notation for 3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione?
The canonical SMILES for 3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione is O=C1c2c(O)c(F)c(O)c(N(O)O)c2C(O)(O)N1C1(O)C(=O)N(O)C(=O)C(O)(O)C1(O)O.
What is the InChIKey of 3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione?
The InChIKey is GDFWMTMHEVIEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O15/c14-3-5(18)1-2(4(6(3)19)17(31)32)12(26,27)16(7(1)20)10(23)8(21)15(30)9(22)11(24,25)13(10,28)29/h18-19,23-32H.
What are the key properties of 3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione?
3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione has a molecular weight of 469.24 g/mol, XLogP of -5.82, 2 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(dihydroxyamino)-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl]-1,3,4,4,5,5-hexahydroxypiperidine-2,6-dione is sourced from PubChem (CID 146541093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).