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

C24H23FN6O4 — CID 177371740

IUPAC4-[[3-[3-(1,2-dihydroxyethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(O)CO)n21
InChIInChI=1S/C24H23FN6O4/c1-13-10-30(11-21-27-28-22(31(13)21)20(33)12-32)24(35)17-8-14(6-7-18(17)25)9-19-15-4-2-3-5-16(15)23(34)29-26-19/h2-8,13,20,32-33H,9-12H2,1H3,(H,29,34)
InChIKeyURYULUTZDQQOMQ-UHFFFAOYSA-N
MW478.48 g/mol
LogP1.49
Rot. Bonds5

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

4-[[3-[3-(1,2-dihydroxyethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 177371740) has the molecular formula C24H23FN6O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-[[3-[3-(1,2-dihydroxyethyl)-5-methyl-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-[3-(1,2-dihydroxyethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID177371740
Molecular FormulaC24H23FN6O4
Molecular Weight478.48 g/mol
Exact Mass478.18
IUPAC Name4-[[3-[3-(1,2-dihydroxyethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(O)CO)n21
InChIInChI=1S/C24H23FN6O4/c1-13-10-30(11-21-27-28-22(31(13)21)20(33)12-32)24(35)17-8-14(6-7-18(17)25)9-19-15-4-2-3-5-16(15)23(34)29-26-19/h2-8,13,20,32-33H,9-12H2,1H3,(H,29,34)
InChIKeyURYULUTZDQQOMQ-UHFFFAOYSA-N
XLogP1.49
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[3-(1,2-dihydroxyethyl)-5-methyl-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-[3-(1,2-dihydroxyethyl)-5-methyl-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-[3-(1,2-dihydroxyethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 177371740) is 4-[[3-[3-(1,2-dihydroxyethyl)-5-methyl-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-[3-(1,2-dihydroxyethyl)-5-methyl-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-[3-(1,2-dihydroxyethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(O)CO)n21.
What is the InChIKey of 4-[[3-[3-(1,2-dihydroxyethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is URYULUTZDQQOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O4/c1-13-10-30(11-21-27-28-22(31(13)21)20(33)12-32)24(35)17-8-14(6-7-18(17)25)9-19-15-4-2-3-5-16(15)23(34)29-26-19/h2-8,13,20,32-33H,9-12H2,1H3,(H,29,34).
What are the key properties of 4-[[3-[3-(1,2-dihydroxyethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[3-(1,2-dihydroxyethyl)-5-methyl-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 478.48 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(1,2-dihydroxyethyl)-5-methyl-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 177371740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).