4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C19H18FN3O5 — CID 169329506

IUPAC4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(OCC3CCOCC3)c(F)c1)C(=O)NC2=O
InChIInChI=1S/C19H18FN3O5/c20-13-7-11(1-2-14(13)28-9-10-3-5-27-6-4-10)23-15(24)8-12-16(17(23)21)19(26)22-18(12)25/h1-2,7-8,10H,3-6,9,21H2,(H,22,25,26)
InChIKeyRDBVAEWFPYKUIW-UHFFFAOYSA-N
MW387.37 g/mol
LogP1.25
Rot. Bonds4

About 4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329506) has the molecular formula C19H18FN3O5 and a molecular weight of 387.37 g/mol. Its IUPAC name is 4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329506
Molecular FormulaC19H18FN3O5
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Name4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(OCC3CCOCC3)c(F)c1)C(=O)NC2=O
InChIInChI=1S/C19H18FN3O5/c20-13-7-11(1-2-14(13)28-9-10-3-5-27-6-4-10)23-15(24)8-12-16(17(23)21)19(26)22-18(12)25/h1-2,7-8,10H,3-6,9,21H2,(H,22,25,26)
InChIKeyRDBVAEWFPYKUIW-UHFFFAOYSA-N
XLogP1.25
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 51.25
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-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329506) is 4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(OCC3CCOCC3)c(F)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is RDBVAEWFPYKUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5/c20-13-7-11(1-2-14(13)28-9-10-3-5-27-6-4-10)23-15(24)8-12-16(17(23)21)19(26)22-18(12)25/h1-2,7-8,10H,3-6,9,21H2,(H,22,25,26).
What are the key properties of 4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 387.37 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).