5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione

C13H12FN3O9 — CID 145070680

IUPAC5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione
SMILESNc1c(O)c(F)c(O)c2c1CN(C1C(=O)NC(=O)C(O)(O)C1(O)O)C2=O
InChIInChI=1S/C13H12FN3O9/c14-4-6(18)3-2(5(15)7(4)19)1-17(10(3)21)8-9(20)16-11(22)13(25,26)12(8,23)24/h8,18-19,23-26H,1,15H2,(H,16,20,22)
InChIKeyKVPGNXXBFXKQNO-UHFFFAOYSA-N
MW373.25 g/mol
LogP-3.84
Rot. Bonds1

About 5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione

5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione (PubChem CID 145070680) has the molecular formula C13H12FN3O9 and a molecular weight of 373.25 g/mol. Its IUPAC name is 5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione.

Molecular Properties

Compound Name5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione
PubChem CID145070680
Molecular FormulaC13H12FN3O9
Molecular Weight373.25 g/mol
Exact Mass373.06
IUPAC Name5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione
SMILESNc1c(O)c(F)c(O)c2c1CN(C1C(=O)NC(=O)C(O)(O)C1(O)O)C2=O
InChIInChI=1S/C13H12FN3O9/c14-4-6(18)3-2(5(15)7(4)19)1-17(10(3)21)8-9(20)16-11(22)13(25,26)12(8,23)24/h8,18-19,23-26H,1,15H2,(H,16,20,22)
InChIKeyKVPGNXXBFXKQNO-UHFFFAOYSA-N
XLogP-3.84
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 ≤ 5-3.84
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 5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
The IUPAC name of 5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione (CID 145070680) is 5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione.
What is the SMILES notation for 5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
The canonical SMILES for 5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione is Nc1c(O)c(F)c(O)c2c1CN(C1C(=O)NC(=O)C(O)(O)C1(O)O)C2=O.
What is the InChIKey of 5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
The InChIKey is KVPGNXXBFXKQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O9/c14-4-6(18)3-2(5(15)7(4)19)1-17(10(3)21)8-9(20)16-11(22)13(25,26)12(8,23)24/h8,18-19,23-26H,1,15H2,(H,16,20,22).
What are the key properties of 5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione has a molecular weight of 373.25 g/mol, XLogP of -3.84, 1 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-amino-5-fluoro-4,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetrahydroxypiperidine-2,6-dione is sourced from PubChem (CID 145070680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).