4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C21H17FN6O2 — CID 56832632

IUPAC4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2cnnc2C1
InChIInChI=1S/C21H17FN6O2/c22-17-6-5-13(10-18-14-3-1-2-4-15(14)20(29)26-24-18)9-16(17)21(30)27-7-8-28-12-23-25-19(28)11-27/h1-6,9,12H,7-8,10-11H2,(H,26,29)
InChIKeyLPTZKVHRKLZWJU-UHFFFAOYSA-N
MW404.41 g/mol
LogP1.90
Rot. Bonds3

About 4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 56832632) has the molecular formula C21H17FN6O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is 4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID56832632
Molecular FormulaC21H17FN6O2
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Name4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2cnnc2C1
InChIInChI=1S/C21H17FN6O2/c22-17-6-5-13(10-18-14-3-1-2-4-15(14)20(29)26-24-18)9-16(17)21(30)27-7-8-28-12-23-25-19(28)11-27/h1-6,9,12H,7-8,10-11H2,(H,26,29)
InChIKeyLPTZKVHRKLZWJU-UHFFFAOYSA-N
XLogP1.90
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 56832632) is 4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2cnnc2C1.
What is the InChIKey of 4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is LPTZKVHRKLZWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2/c22-17-6-5-13(10-18-14-3-1-2-4-15(14)20(29)26-24-18)9-16(17)21(30)27-7-8-28-12-23-25-19(28)11-27/h1-6,9,12H,7-8,10-11H2,(H,26,29).
What are the key properties of 4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 404.41 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 56832632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).