2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid

C16H15FN4O5 — CID 123167193

IUPAC2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid
SMILESCC(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)c2nc3ccc(F)cc3n21
InChIInChI=1S/C16H15FN4O5/c1-7(2)20-16(26)12(15(25)18-6-11(22)23)13(24)14-19-9-4-3-8(17)5-10(9)21(14)20/h3-5,7,24H,6H2,1-2H3,(H,18,25)(H,22,23)
InChIKeyPHYXRHYFGKQPKU-UHFFFAOYSA-N
MW362.32 g/mol
LogP0.89
Rot. Bonds4

About 2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid

2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid (PubChem CID 123167193) has the molecular formula C16H15FN4O5 and a molecular weight of 362.32 g/mol. Its IUPAC name is 2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid
PubChem CID123167193
Molecular FormulaC16H15FN4O5
Molecular Weight362.32 g/mol
Exact Mass362.10
IUPAC Name2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid
SMILESCC(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)c2nc3ccc(F)cc3n21
InChIInChI=1S/C16H15FN4O5/c1-7(2)20-16(26)12(15(25)18-6-11(22)23)13(24)14-19-9-4-3-8(17)5-10(9)21(14)20/h3-5,7,24H,6H2,1-2H3,(H,18,25)(H,22,23)
InChIKeyPHYXRHYFGKQPKU-UHFFFAOYSA-N
XLogP0.89
TPSA125.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid (CID 123167193) is 2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid is CC(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)c2nc3ccc(F)cc3n21.
What is the InChIKey of 2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid?
The InChIKey is PHYXRHYFGKQPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O5/c1-7(2)20-16(26)12(15(25)18-6-11(22)23)13(24)14-19-9-4-3-8(17)5-10(9)21(14)20/h3-5,7,24H,6H2,1-2H3,(H,18,25)(H,22,23).
What are the key properties of 2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid?
2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid has a molecular weight of 362.32 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-fluoro-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 123167193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).