4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

C22H18FN5O3 — CID 71678829

IUPAC4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C1CCn2c(n[nH]c2=O)C1
InChIInChI=1S/C22H18FN5O3/c23-17-6-5-12(10-18-14-3-1-2-4-15(14)21(30)26-24-18)9-16(17)20(29)13-7-8-28-19(11-13)25-27-22(28)31/h1-6,9,13H,7-8,10-11H2,(H,26,30)(H,27,31)
InChIKeyJRIJIUKAUCCGPJ-UHFFFAOYSA-N
MW419.42 g/mol
LogP1.98
Rot. Bonds4

About 4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 71678829) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID71678829
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C1CCn2c(n[nH]c2=O)C1
InChIInChI=1S/C22H18FN5O3/c23-17-6-5-12(10-18-14-3-1-2-4-15(14)21(30)26-24-18)9-16(17)20(29)13-7-8-28-19(11-13)25-27-22(28)31/h1-6,9,13H,7-8,10-11H2,(H,26,30)(H,27,31)
InChIKeyJRIJIUKAUCCGPJ-UHFFFAOYSA-N
XLogP1.98
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one 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-[[4-fluoro-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 71678827
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
4-[[3-[1-(2-chloroacetyl)piperidine-4-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 177118656
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
4-[[3-(4-cyclobutylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 167984981
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 71678829) is 4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C1CCn2c(n[nH]c2=O)C1.
What is the InChIKey of 4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is JRIJIUKAUCCGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c23-17-6-5-12(10-18-14-3-1-2-4-15(14)21(30)26-24-18)9-16(17)20(29)13-7-8-28-19(11-13)25-27-22(28)31/h1-6,9,13H,7-8,10-11H2,(H,26,30)(H,27,31).
What are the key properties of 4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 419.42 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 71678829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).