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

C23H20FN5O2 — CID 71678827

IUPAC4-[[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
SMILESCc1nnc2n1CCC(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C23H20FN5O2/c1-13-25-27-21-12-15(8-9-29(13)21)22(30)18-10-14(6-7-19(18)24)11-20-16-4-2-3-5-17(16)23(31)28-26-20/h2-7,10,15H,8-9,11-12H2,1H3,(H,28,31)
InChIKeyDUWFNUYZTCAHLX-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.00
Rot. Bonds4

About 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

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 (PubChem CID 71678827) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID71678827
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name4-[[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
SMILESCc1nnc2n1CCC(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C23H20FN5O2/c1-13-25-27-21-12-15(8-9-29(13)21)22(30)18-10-14(6-7-19(18)24)11-20-16-4-2-3-5-17(16)23(31)28-26-20/h2-7,10,15H,8-9,11-12H2,1H3,(H,28,31)
InChIKeyDUWFNUYZTCAHLX-UHFFFAOYSA-N
XLogP3.00
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-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
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-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 118944553
4-[[4-fluoro-3-(3-methoxy-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 129262094
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
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
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc2n1CCC(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2.
What is the InChIKey of 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?
The InChIKey is DUWFNUYZTCAHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-13-25-27-21-12-15(8-9-29(13)21)22(30)18-10-14(6-7-19(18)24)11-20-16-4-2-3-5-17(16)23(31)28-26-20/h2-7,10,15H,8-9,11-12H2,1H3,(H,28,31).
What are the key properties of 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?
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 has a molecular weight of 417.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71678827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).