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

C13H12FN3O9 — CID 145070616

IUPAC3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-4,4-dihydroxypiperidine-2,6-dione
SMILESNc1c(O)c(F)c(O)c2c1C(O)(O)N(C1C(=O)NC(=O)CC1(O)O)C2=O
InChIInChI=1S/C13H12FN3O9/c14-5-7(19)3-4(6(15)8(5)20)13(25,26)17(11(3)22)9-10(21)16-2(18)1-12(9,23)24/h9,19-20,23-26H,1,15H2,(H,16,18,21)
InChIKeyMENNWGXEBVIBFR-UHFFFAOYSA-N
MW373.25 g/mol
LogP-3.53
Rot. Bonds1

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

3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-4,4-dihydroxypiperidine-2,6-dione (PubChem CID 145070616) has the molecular formula C13H12FN3O9 and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-4,4-dihydroxypiperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-4,4-dihydroxypiperidine-2,6-dione
PubChem CID145070616
Molecular FormulaC13H12FN3O9
Molecular Weight373.25 g/mol
Exact Mass373.06
IUPAC Name3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-4,4-dihydroxypiperidine-2,6-dione
SMILESNc1c(O)c(F)c(O)c2c1C(O)(O)N(C1C(=O)NC(=O)CC1(O)O)C2=O
InChIInChI=1S/C13H12FN3O9/c14-5-7(19)3-4(6(15)8(5)20)13(25,26)17(11(3)22)9-10(21)16-2(18)1-12(9,23)24/h9,19-20,23-26H,1,15H2,(H,16,18,21)
InChIKeyMENNWGXEBVIBFR-UHFFFAOYSA-N
XLogP-3.53
TPSA213.88 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.25
LogP ≤ 5-3.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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)-4,4-dihydroxypiperidine-2,6-dione?
The IUPAC name of 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-4,4-dihydroxypiperidine-2,6-dione (CID 145070616) is 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-4,4-dihydroxypiperidine-2,6-dione.
What is the SMILES notation for 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-4,4-dihydroxypiperidine-2,6-dione?
The canonical SMILES for 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-4,4-dihydroxypiperidine-2,6-dione is Nc1c(O)c(F)c(O)c2c1C(O)(O)N(C1C(=O)NC(=O)CC1(O)O)C2=O.
What is the InChIKey of 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-4,4-dihydroxypiperidine-2,6-dione?
The InChIKey is MENNWGXEBVIBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O9/c14-5-7(19)3-4(6(15)8(5)20)13(25,26)17(11(3)22)9-10(21)16-2(18)1-12(9,23)24/h9,19-20,23-26H,1,15H2,(H,16,18,21).
What are the key properties of 3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-4,4-dihydroxypiperidine-2,6-dione?
3-(7-amino-5-fluoro-1,1,4,6-tetrahydroxy-3-oxoisoindol-2-yl)-4,4-dihydroxypiperidine-2,6-dione has a molecular weight of 373.25 g/mol, XLogP of -3.53, 1 rotatable bonds, 8 hydrogen bond donors, and 10 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)-4,4-dihydroxypiperidine-2,6-dione is sourced from PubChem (CID 145070616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).