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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(6-tert-Butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-3-hydroxymethyl-pyridin-4-yl]-1-methyl-1H-pyrrole-2-carboxylic acid amide
CID 71008159
4-[3-(6-tert-Butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-2-hydroxymethyl-phenyl]-1-methyl-1H-pyrrole-2-carboxylic acid amide
CID 71008267
4-[3-(6-tert-Butyl-1-oxo-1H-phthalazin-2-yl)-2-hydroxymethyl-phenyl]-1-methyl-1H-imidazole-2-carboxylic acid amide
CID 71008515
4-[3-(6-tert-Butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-2-hydroxymethylphenyl]-1-methyl-1H-imidazole-2-carboxylic acid amide
CID 71008559
WO2022070068, Example 15
CID 163200372
6-Tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
CID 46908611
2-(6-{5-[3-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-2-hydroxymethyl-phenyl]-1-methyl-2-oxo-1,2-dihydro-pyridin-3-ylamino}-pyridin-3-yl)-2-methyl-propionic acid
CID 46908804
6-[[5-[3-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyridine-3-carboxylic acid
CID 46909098
6-tert-butyl-2-(3-{5-[5-((S)-1,2-dihydroxy-ethyl)-pyrazin-2-ylamino]-1-methyl-6-oxo-1,6-dihydro-pyridazin-3-yl}-2-hydroxymethyl-phenyl)-8-fluoro-2H-phthalazin-1-one
CID 56656336
2-(6-{5-[3-(6-tert-Butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-2-hydroxymethyl-phenyl]-1-methyl-2-oxo-1,2-dihydro-pyridin-3-ylamino}-pyridin-3-yl)-2-methyl-propionic acid methyl ester
CID 59473826
6-[[6-[3-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylic acid
CID 66743157
2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one
CID 68080874

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).