ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate

C18H15F3N6O3 — CID 141412832

IUPACethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NN1c2cc(-c3nc4cc(C(F)(F)F)ccc4nc3C)nn21
InChIInChI=1S/C18H15F3N6O3/c1-3-30-16(29)8-14(28)25-27-15-7-13(24-26(15)27)17-9(2)22-11-5-4-10(18(19,20)21)6-12(11)23-17/h4-7H,3,8H2,1-2H3,(H,25,28)
InChIKeyIQWQHCFFZSQAFL-UHFFFAOYSA-N
MW420.35 g/mol
LogP2.39
Rot. Bonds5

About ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate

ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate (PubChem CID 141412832) has the molecular formula C18H15F3N6O3 and a molecular weight of 420.35 g/mol. Its IUPAC name is ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
PubChem CID141412832
Molecular FormulaC18H15F3N6O3
Molecular Weight420.35 g/mol
Exact Mass420.12
IUPAC Nameethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NN1c2cc(-c3nc4cc(C(F)(F)F)ccc4nc3C)nn21
InChIInChI=1S/C18H15F3N6O3/c1-3-30-16(29)8-14(28)25-27-15-7-13(24-26(15)27)17-9(2)22-11-5-4-10(18(19,20)21)6-12(11)23-17/h4-7H,3,8H2,1-2H3,(H,25,28)
InChIKeyIQWQHCFFZSQAFL-UHFFFAOYSA-N
XLogP2.39
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate
CID 67406909
ethyl 3-[[5-(5-fluoro-3,7-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67409141
ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67409501
3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid
CID 71148237
Ethyl 3-[[3-(5-fluoro-3,7-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
CID 141412830
ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67406690
ethyl 3-[[5-(3,7-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67406969
ethyl 3-[[5-(3,5-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67408108
ethyl 3-[[5-(3,8-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67408961
ethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate
CID 67409296
3-[[3-(4-Methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid
CID 141303711
3-[[3-(3-Methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid
CID 141303723

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate (CID 141412832) is ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)NN1c2cc(-c3nc4cc(C(F)(F)F)ccc4nc3C)nn21.
What is the InChIKey of ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate?
The InChIKey is IQWQHCFFZSQAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O3/c1-3-30-16(29)8-14(28)25-27-15-7-13(24-26(15)27)17-9(2)22-11-5-4-10(18(19,20)21)6-12(11)23-17/h4-7H,3,8H2,1-2H3,(H,25,28).
What are the key properties of ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate?
ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate has a molecular weight of 420.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 141412832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).