3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid

C20H17FN4O4 — CID 16762701

IUPAC3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nn2c3ccccc3n(CCOc3ccc(F)cc3)c2nc1=O
InChIInChI=1S/C20H17FN4O4/c21-13-5-7-14(8-6-13)29-12-11-24-16-3-1-2-4-17(16)25-20(24)22-19(28)15(23-25)9-10-18(26)27/h1-8H,9-12H2,(H,26,27)
InChIKeyVUDGQFKIYRZEKY-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.28
Rot. Bonds7

About 3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid

3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid (PubChem CID 16762701) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
PubChem CID16762701
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nn2c3ccccc3n(CCOc3ccc(F)cc3)c2nc1=O
InChIInChI=1S/C20H17FN4O4/c21-13-5-7-14(8-6-13)29-12-11-24-16-3-1-2-4-17(16)25-20(24)22-19(28)15(23-25)9-10-18(26)27/h1-8H,9-12H2,(H,26,27)
InChIKeyVUDGQFKIYRZEKY-UHFFFAOYSA-N
XLogP2.28
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid (CID 16762701) is 3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid is O=C(O)CCc1nn2c3ccccc3n(CCOc3ccc(F)cc3)c2nc1=O.
What is the InChIKey of 3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
The InChIKey is VUDGQFKIYRZEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c21-13-5-7-14(8-6-13)29-12-11-24-16-3-1-2-4-17(16)25-20(24)22-19(28)15(23-25)9-10-18(26)27/h1-8H,9-12H2,(H,26,27).
What are the key properties of 3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid has a molecular weight of 396.38 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(4-fluorophenoxy)ethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 16762701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).