2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide

C22H21FN4O3 — CID 20885004

IUPAC2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCCc1nn(CC(=O)NCc2ccccc2OC)c(=O)c2cc3cc(F)ccc3n12
InChIInChI=1S/C22H21FN4O3/c1-3-20-25-26(13-21(28)24-12-14-6-4-5-7-19(14)30-2)22(29)18-11-15-10-16(23)8-9-17(15)27(18)20/h4-11H,3,12-13H2,1-2H3,(H,24,28)
InChIKeyUEKMELZWLATLEI-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.68
Rot. Bonds6

About 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide

2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 20885004) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID20885004
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCCc1nn(CC(=O)NCc2ccccc2OC)c(=O)c2cc3cc(F)ccc3n12
InChIInChI=1S/C22H21FN4O3/c1-3-20-25-26(13-21(28)24-12-14-6-4-5-7-19(14)30-2)22(29)18-11-15-10-16(23)8-9-17(15)27(18)20/h4-11H,3,12-13H2,1-2H3,(H,24,28)
InChIKeyUEKMELZWLATLEI-UHFFFAOYSA-N
XLogP2.68
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 16669942
2-(4-ethyl-9-methoxy-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 20884842
2-(4,8-dimethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 20884692
2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide
CID 20885008
2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 20887364
2-(4-ethyl-9-methoxy-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-propylacetamide
CID 20884826
N-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
CID 20884948
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethyl-9-methoxy-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
CID 20884847
2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 20893856
N-[(2-methoxyphenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51179207
2-(4-ethyl-9-methoxy-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide
CID 20884837
2-(4-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 20884534

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide (CID 20885004) is 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide is CCc1nn(CC(=O)NCc2ccccc2OC)c(=O)c2cc3cc(F)ccc3n12.
What is the InChIKey of 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is UEKMELZWLATLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-3-20-25-26(13-21(28)24-12-14-6-4-5-7-19(14)30-2)22(29)18-11-15-10-16(23)8-9-17(15)27(18)20/h4-11H,3,12-13H2,1-2H3,(H,24,28).
What are the key properties of 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 408.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 20885004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).