4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C15H7F4N3O5 — CID 169330606

IUPAC4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc3c(c1)C(F)(F)OC(F)(F)O3)C(=O)NC2=O
InChIInChI=1S/C15H7F4N3O5/c16-14(17)7-3-5(1-2-8(7)26-15(18,19)27-14)22-9(23)4-6-10(11(22)20)13(25)21-12(6)24/h1-4H,20H2,(H,21,24,25)
InChIKeyJAJZDMCVRZGJCZ-UHFFFAOYSA-N
MW385.23 g/mol
LogP1.31
Rot. Bonds1

About 4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330606) has the molecular formula C15H7F4N3O5 and a molecular weight of 385.23 g/mol. Its IUPAC name is 4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330606
Molecular FormulaC15H7F4N3O5
Molecular Weight385.23 g/mol
Exact Mass385.03
IUPAC Name4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc3c(c1)C(F)(F)OC(F)(F)O3)C(=O)NC2=O
InChIInChI=1S/C15H7F4N3O5/c16-14(17)7-3-5(1-2-8(7)26-15(18,19)27-14)22-9(23)4-6-10(11(22)20)13(25)21-12(6)24/h1-4H,20H2,(H,21,24,25)
InChIKeyJAJZDMCVRZGJCZ-UHFFFAOYSA-N
XLogP1.31
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330606) is 4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc3c(c1)C(F)(F)OC(F)(F)O3)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is JAJZDMCVRZGJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F4N3O5/c16-14(17)7-3-5(1-2-8(7)26-15(18,19)27-14)22-9(23)4-6-10(11(22)20)13(25)21-12(6)24/h1-4H,20H2,(H,21,24,25).
What are the key properties of 4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 385.23 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).