1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone

C22H22N6O2 — CID 86687899

IUPAC1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone
SMILESCC(=O)N1CCOc2ccc3ccc(CCc4nc5c(C)ncc(C)n5n4)nc3c21
InChIInChI=1S/C22H22N6O2/c1-13-12-23-14(2)22-25-19(26-28(13)22)9-7-17-6-4-16-5-8-18-21(20(16)24-17)27(15(3)29)10-11-30-18/h4-6,8,12H,7,9-11H2,1-3H3
InChIKeyJGEGQZCOXQMNTE-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.82
Rot. Bonds3

About 1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone

1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone (PubChem CID 86687899) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone
PubChem CID86687899
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone
SMILESCC(=O)N1CCOc2ccc3ccc(CCc4nc5c(C)ncc(C)n5n4)nc3c21
InChIInChI=1S/C22H22N6O2/c1-13-12-23-14(2)22-25-19(26-28(13)22)9-7-17-6-4-16-5-8-18-21(20(16)24-17)27(15(3)29)10-11-30-18/h4-6,8,12H,7,9-11H2,1-3H3
InChIKeyJGEGQZCOXQMNTE-UHFFFAOYSA-N
XLogP2.82
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone?
The IUPAC name of 1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone (CID 86687899) is 1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone.
What is the SMILES notation for 1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone?
The canonical SMILES for 1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone is CC(=O)N1CCOc2ccc3ccc(CCc4nc5c(C)ncc(C)n5n4)nc3c21.
What is the InChIKey of 1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone?
The InChIKey is JGEGQZCOXQMNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-13-12-23-14(2)22-25-19(26-28(13)22)9-7-17-6-4-16-5-8-18-21(20(16)24-17)27(15(3)29)10-11-30-18/h4-6,8,12H,7,9-11H2,1-3H3.
What are the key properties of 1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone?
1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone has a molecular weight of 402.46 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-2,3-dihydropyrido[2,3-f][1,4]benzoxazin-1-yl]ethanone is sourced from PubChem (CID 86687899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).