2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide

C21H17ClFN5O — CID 118454012

IUPAC2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide
SMILESCn1cncc1CCNC(=O)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C21H17ClFN5O/c1-28-12-24-11-16(28)8-9-25-21(29)14-4-7-17-18(10-14)26-19(20(22)27-17)13-2-5-15(23)6-3-13/h2-7,10-12H,8-9H2,1H3,(H,25,29)
InChIKeyRJAGPYJDLRJOMK-UHFFFAOYSA-N
MW409.85 g/mol
LogP3.80
Rot. Bonds5

About 2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide

2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide (PubChem CID 118454012) has the molecular formula C21H17ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is 2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide
PubChem CID118454012
Molecular FormulaC21H17ClFN5O
Molecular Weight409.85 g/mol
Exact Mass409.11
IUPAC Name2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide
SMILESCn1cncc1CCNC(=O)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C21H17ClFN5O/c1-28-12-24-11-16(28)8-9-25-21(29)14-4-7-17-18(10-14)26-19(20(22)27-17)13-2-5-15(23)6-3-13/h2-7,10-12H,8-9H2,1H3,(H,25,29)
InChIKeyRJAGPYJDLRJOMK-UHFFFAOYSA-N
XLogP3.80
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[2-(3-methylimidazol-4-yl)ethyl]quinoline-6-carboxamide
CID 86798644
2,3-bis(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]quinoxaline-6-carboxamide
CID 22588028
5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176
2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 160963823
N-cyclopropyl-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide
CID 22588027
5-hydroxy-2-methyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide
CID 154735511
3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide
CID 129258516
N-[2-(2,4-difluorophenyl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 110795619
4-chloro-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
CID 7216134
N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-4-fluorobenzamide
CID 7216168
2,3-diphenyl-N-propylquinoxaline-6-carboxamide
CID 3107662
2-(3-methylimidazol-4-yl)ethylurea
CID 141391466

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide?
The IUPAC name of 2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide (CID 118454012) is 2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide?
The canonical SMILES for 2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide is Cn1cncc1CCNC(=O)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide?
The InChIKey is RJAGPYJDLRJOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c1-28-12-24-11-16(28)8-9-25-21(29)14-4-7-17-18(10-14)26-19(20(22)27-17)13-2-5-15(23)6-3-13/h2-7,10-12H,8-9H2,1H3,(H,25,29).
What are the key properties of 2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide?
2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide has a molecular weight of 409.85 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118454012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).