3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione

C11H9FN4O3 — CID 163267483

IUPAC3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione
SMILESO=C1CCC(F)(N2Cc3cncnc3C2=O)C(=O)N1
InChIInChI=1S/C11H9FN4O3/c12-11(2-1-7(17)15-10(11)19)16-4-6-3-13-5-14-8(6)9(16)18/h3,5H,1-2,4H2,(H,15,17,19)
InChIKeyJBTVUYAFUYWMLJ-UHFFFAOYSA-N
MW264.22 g/mol
LogP-0.47
Rot. Bonds1

About 3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione

3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione (PubChem CID 163267483) has the molecular formula C11H9FN4O3 and a molecular weight of 264.22 g/mol. Its IUPAC name is 3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione
PubChem CID163267483
Molecular FormulaC11H9FN4O3
Molecular Weight264.22 g/mol
Exact Mass264.07
IUPAC Name3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione
SMILESO=C1CCC(F)(N2Cc3cncnc3C2=O)C(=O)N1
InChIInChI=1S/C11H9FN4O3/c12-11(2-1-7(17)15-10(11)19)16-4-6-3-13-5-14-8(6)9(16)18/h3,5H,1-2,4H2,(H,15,17,19)
InChIKeyJBTVUYAFUYWMLJ-UHFFFAOYSA-N
XLogP-0.47
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione?
The IUPAC name of 3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione (CID 163267483) is 3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione?
The canonical SMILES for 3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione is O=C1CCC(F)(N2Cc3cncnc3C2=O)C(=O)N1.
What is the InChIKey of 3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione?
The InChIKey is JBTVUYAFUYWMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O3/c12-11(2-1-7(17)15-10(11)19)16-4-6-3-13-5-14-8(6)9(16)18/h3,5H,1-2,4H2,(H,15,17,19).
What are the key properties of 3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione?
3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione has a molecular weight of 264.22 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione is sourced from PubChem (CID 163267483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).