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

C21H19FN4O4 — CID 20884948

IUPACN-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
SMILESCOc1ccc(OC)c(CNC(=O)Cn2ncn3c(cc4cc(F)ccc43)c2=O)c1
InChIInChI=1S/C21H19FN4O4/c1-29-16-4-6-19(30-2)14(8-16)10-23-20(27)11-26-21(28)18-9-13-7-15(22)3-5-17(13)25(18)12-24-26/h3-9,12H,10-11H2,1-2H3,(H,23,27)
InChIKeyXCJIFNOCEKHKCW-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.12
Rot. Bonds6

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

N-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide (PubChem CID 20884948) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
PubChem CID20884948
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
SMILESCOc1ccc(OC)c(CNC(=O)Cn2ncn3c(cc4cc(F)ccc43)c2=O)c1
InChIInChI=1S/C21H19FN4O4/c1-29-16-4-6-19(30-2)14(8-16)10-23-20(27)11-26-21(28)18-9-13-7-15(22)3-5-17(13)25(18)12-24-26/h3-9,12H,10-11H2,1-2H3,(H,23,27)
InChIKeyXCJIFNOCEKHKCW-UHFFFAOYSA-N
XLogP2.12
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 20884907
2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 20884947
2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 20885004
2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 20884932
N-[(2-methoxyphenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 22513148
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
2-(4,8-dimethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 20884692
N-[(2,5-dimethoxyphenyl)methyl]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
CID 50768132
N-[(2,5-dimethoxyphenyl)methyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 33103569
N'-[2-(2,5-dimethoxyphenyl)acetyl]-2-(4-fluorophenyl)acetohydrazide
CID 78822007
3-chloro-N-[(5-fluoro-2-methoxyphenyl)methyl]propanamide
CID 115162483
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780208

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide (CID 20884948) is N-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide is COc1ccc(OC)c(CNC(=O)Cn2ncn3c(cc4cc(F)ccc43)c2=O)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide?
The InChIKey is XCJIFNOCEKHKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-29-16-4-6-19(30-2)14(8-16)10-23-20(27)11-26-21(28)18-9-13-7-15(22)3-5-17(13)25(18)12-24-26/h3-9,12H,10-11H2,1-2H3,(H,23,27).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide?
N-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide has a molecular weight of 410.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide is sourced from PubChem (CID 20884948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).