3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione

C14H14FN3O5 — CID 154980443

IUPAC3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione
SMILESCNc1cc(F)cc2c1C(O)(O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H14FN3O5/c1-16-8-5-6(15)4-7-11(8)14(22,23)18(13(7)21)9-2-3-10(19)17-12(9)20/h4-5,9,16,22-23H,2-3H2,1H3,(H,17,19,20)
InChIKeyVKANTSVXPSRWMD-UHFFFAOYSA-N
MW323.28 g/mol
LogP-0.78
Rot. Bonds2

About 3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione (PubChem CID 154980443) has the molecular formula C14H14FN3O5 and a molecular weight of 323.28 g/mol. Its IUPAC name is 3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione
PubChem CID154980443
Molecular FormulaC14H14FN3O5
Molecular Weight323.28 g/mol
Exact Mass323.09
IUPAC Name3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione
SMILESCNc1cc(F)cc2c1C(O)(O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H14FN3O5/c1-16-8-5-6(15)4-7-11(8)14(22,23)18(13(7)21)9-2-3-10(19)17-12(9)20/h4-5,9,16,22-23H,2-3H2,1H3,(H,17,19,20)
InChIKeyVKANTSVXPSRWMD-UHFFFAOYSA-N
XLogP-0.78
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione (CID 154980443) is 3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione is CNc1cc(F)cc2c1C(O)(O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VKANTSVXPSRWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O5/c1-16-8-5-6(15)4-7-11(8)14(22,23)18(13(7)21)9-2-3-10(19)17-12(9)20/h4-5,9,16,22-23H,2-3H2,1H3,(H,17,19,20).
What are the key properties of 3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 323.28 g/mol, XLogP of -0.78, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154980443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).