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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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).