3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile

C17H13FN4O2 — CID 139233451

IUPAC3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile
SMILESCOc1cc(Nc2cnc3ccccc3n2)c(F)c(OC)c1C#N
InChIInChI=1S/C17H13FN4O2/c1-23-14-7-13(16(18)17(24-2)10(14)8-19)22-15-9-20-11-5-3-4-6-12(11)21-15/h3-7,9H,1-2H3,(H,21,22)
InChIKeyJOTMQOCUHBYYBA-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.40
Rot. Bonds4

About 3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile

3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile (PubChem CID 139233451) has the molecular formula C17H13FN4O2 and a molecular weight of 324.32 g/mol. Its IUPAC name is 3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile
PubChem CID139233451
Molecular FormulaC17H13FN4O2
Molecular Weight324.32 g/mol
Exact Mass324.10
IUPAC Name3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile
SMILESCOc1cc(Nc2cnc3ccccc3n2)c(F)c(OC)c1C#N
InChIInChI=1S/C17H13FN4O2/c1-23-14-7-13(16(18)17(24-2)10(14)8-19)22-15-9-20-11-5-3-4-6-12(11)21-15/h3-7,9H,1-2H3,(H,21,22)
InChIKeyJOTMQOCUHBYYBA-UHFFFAOYSA-N
XLogP3.40
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-{6-[(3,4,5-Trimethoxyphenyl)amino]pyrazin-2-yl}benzonitrile
CID 11624721
N4-quinolin-3-yl-N2-(3,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 10109869
Nat2-IN-1
CID 11515868
2-(3,5-Dimethoxyphenylamino)-6-(3-acetamidophenyl)pyrazine
CID 11574129
N-methyl-1-(2,4,6-trimethoxyphenyl)imidazo[1,2-a]quinoxalin-4-amine
CID 127034542
6-(3-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine
CID 6482656
3-(3,5-Dimethoxyanilino)-6-phenylpyrazine-2-carbonitrile
CID 164912205
US10010547, Example 1
CID 146047505
7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-a]quinoxalin-4-amine
CID 400209
2-[2-(2,4-Dimethoxyphenyl)pyrrolidin-1-yl]quinoxaline
CID 51112418
2-[3-(3,5-Dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile
CID 71851976
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine
CID 76321382

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile?
The IUPAC name of 3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile (CID 139233451) is 3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile.
What is the SMILES notation for 3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile?
The canonical SMILES for 3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile is COc1cc(Nc2cnc3ccccc3n2)c(F)c(OC)c1C#N.
What is the InChIKey of 3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile?
The InChIKey is JOTMQOCUHBYYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2/c1-23-14-7-13(16(18)17(24-2)10(14)8-19)22-15-9-20-11-5-3-4-6-12(11)21-15/h3-7,9H,1-2H3,(H,21,22).
What are the key properties of 3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile?
3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile has a molecular weight of 324.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,6-dimethoxy-4-(quinoxalin-2-ylamino)benzonitrile is sourced from PubChem (CID 139233451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).