4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid

C24H23FN4O4 — CID 71015850

IUPAC4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)nc1C(=O)O
InChIInChI=1S/C24H23FN4O4/c1-24(2,3)14-8-13-10-26-29(22(31)20(13)17(25)9-14)19-7-5-6-15(16(19)12-30)18-11-28(4)21(27-18)23(32)33/h5-11,30H,12H2,1-4H3,(H,32,33)
InChIKeyKQBOQFNZIGCOER-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.41
Rot. Bonds4

About 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid

4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid (PubChem CID 71015850) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid
PubChem CID71015850
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)nc1C(=O)O
InChIInChI=1S/C24H23FN4O4/c1-24(2,3)14-8-13-10-26-29(22(31)20(13)17(25)9-14)19-7-5-6-15(16(19)12-30)18-11-28(4)21(27-18)23(32)33/h5-11,30H,12H2,1-4H3,(H,32,33)
InChIKeyKQBOQFNZIGCOER-UHFFFAOYSA-N
XLogP3.41
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid?
The IUPAC name of 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid (CID 71015850) is 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid.
What is the SMILES notation for 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid?
The canonical SMILES for 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid is Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)nc1C(=O)O.
What is the InChIKey of 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid?
The InChIKey is KQBOQFNZIGCOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-24(2,3)14-8-13-10-26-29(22(31)20(13)17(25)9-14)19-7-5-6-15(16(19)12-30)18-11-28(4)21(27-18)23(32)33/h5-11,30H,12H2,1-4H3,(H,32,33).
What are the key properties of 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid?
4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid has a molecular weight of 450.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid is sourced from PubChem (CID 71015850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).