[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate

C22H22FN3O3 — CID 8628009

IUPAC[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)c1ccc2nc(C)c(C)nc2c1
InChIInChI=1S/C22H22FN3O3/c1-4-26(12-16-6-5-7-18(23)10-16)21(27)13-29-22(28)17-8-9-19-20(11-17)25-15(3)14(2)24-19/h5-11H,4,12-13H2,1-3H3
InChIKeyIRMUMQFJYODIQD-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.59
Rot. Bonds6

About [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 8628009) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID8628009
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)c1ccc2nc(C)c(C)nc2c1
InChIInChI=1S/C22H22FN3O3/c1-4-26(12-16-6-5-7-18(23)10-16)21(27)13-29-22(28)17-8-9-19-20(11-17)25-15(3)14(2)24-19/h5-11H,4,12-13H2,1-3H3
InChIKeyIRMUMQFJYODIQD-UHFFFAOYSA-N
XLogP3.59
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 46538497
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491494
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078876
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 55397218
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 55401385
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824642
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999459
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567498
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640929
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16612249
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 55462837
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (CID 8628009) is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is CCN(Cc1cccc(F)c1)C(=O)COC(=O)c1ccc2nc(C)c(C)nc2c1.
What is the InChIKey of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is IRMUMQFJYODIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-4-26(12-16-6-5-7-18(23)10-16)21(27)13-29-22(28)17-8-9-19-20(11-17)25-15(3)14(2)24-19/h5-11H,4,12-13H2,1-3H3.
What are the key properties of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 8628009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).