1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione

C20H17FN4O2 — CID 166103315

IUPAC1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione
SMILESO=c1c(=O)n(C23CC(C2)C3)ccn1Cc1ccc(-c2cccc(F)c2)nn1
InChIInChI=1S/C20H17FN4O2/c21-15-3-1-2-14(8-15)17-5-4-16(22-23-17)12-24-6-7-25(19(27)18(24)26)20-9-13(10-20)11-20/h1-8,13H,9-12H2
InChIKeyYJFJQZHPMVAILC-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.16
Rot. Bonds4

About 1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione

1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione (PubChem CID 166103315) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione
PubChem CID166103315
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione
SMILESO=c1c(=O)n(C23CC(C2)C3)ccn1Cc1ccc(-c2cccc(F)c2)nn1
InChIInChI=1S/C20H17FN4O2/c21-15-3-1-2-14(8-15)17-5-4-16(22-23-17)12-24-6-7-25(19(27)18(24)26)20-9-13(10-20)11-20/h1-8,13H,9-12H2
InChIKeyYJFJQZHPMVAILC-UHFFFAOYSA-N
XLogP2.16
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione?
The IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione (CID 166103315) is 1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione?
The canonical SMILES for 1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione is O=c1c(=O)n(C23CC(C2)C3)ccn1Cc1ccc(-c2cccc(F)c2)nn1.
What is the InChIKey of 1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione?
The InChIKey is YJFJQZHPMVAILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c21-15-3-1-2-14(8-15)17-5-4-16(22-23-17)12-24-6-7-25(19(27)18(24)26)20-9-13(10-20)11-20/h1-8,13H,9-12H2.
What are the key properties of 1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione?
1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione has a molecular weight of 364.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[1.1.1]pentanyl)-4-[[6-(3-fluorophenyl)pyridazin-3-yl]methyl]pyrazine-2,3-dione is sourced from PubChem (CID 166103315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).