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

C13H12FN3O7 — CID 145070042

IUPAC3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione
SMILESNc1c(O)c(F)c(O)c2c1C(O)(O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C13H12FN3O7/c14-7-9(19)5-6(8(15)10(7)20)13(23,24)17(12(5)22)3-1-2-4(18)16-11(3)21/h3,19-20,23-24H,1-2,15H2,(H,16,18,21)
InChIKeyZTAPDBXTMKHTCB-UHFFFAOYSA-N
MW341.25 g/mol
LogP-1.83
Rot. Bonds1

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

3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione (PubChem CID 145070042) has the molecular formula C13H12FN3O7 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione
PubChem CID145070042
Molecular FormulaC13H12FN3O7
Molecular Weight341.25 g/mol
Exact Mass341.07
IUPAC Name3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione
SMILESNc1c(O)c(F)c(O)c2c1C(O)(O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C13H12FN3O7/c14-7-9(19)5-6(8(15)10(7)20)13(23,24)17(12(5)22)3-1-2-4(18)16-11(3)21/h3,19-20,23-24H,1-2,15H2,(H,16,18,21)
InChIKeyZTAPDBXTMKHTCB-UHFFFAOYSA-N
XLogP-1.83
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 5-1.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione (CID 145070042) is 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione is Nc1c(O)c(F)c(O)c2c1C(O)(O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione?
The InChIKey is ZTAPDBXTMKHTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O7/c14-7-9(19)5-6(8(15)10(7)20)13(23,24)17(12(5)22)3-1-2-4(18)16-11(3)21/h3,19-20,23-24H,1-2,15H2,(H,16,18,21).
What are the key properties of 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione?
3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione has a molecular weight of 341.25 g/mol, XLogP of -1.83, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 145070042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).