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

C18H17FN6O3 — CID 141412830

IUPACethyl 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
SMILESCCOC(=O)CC(=O)NN1c2cc(-c3nc4cc(C)cc(F)c4nc3C)nn21
InChIInChI=1S/C18H17FN6O3/c1-4-28-16(27)8-14(26)23-25-15-7-13(22-24(15)25)17-10(3)20-18-11(19)5-9(2)6-12(18)21-17/h5-7H,4,8H2,1-3H3,(H,23,26)
InChIKeyAJEPYVHTMFZIME-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.82
Rot. Bonds5

About 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

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 (PubChem CID 141412830) has the molecular formula C18H17FN6O3 and a molecular weight of 384.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID141412830
Molecular FormulaC18H17FN6O3
Molecular Weight384.37 g/mol
Exact Mass384.13
IUPAC Nameethyl 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
SMILESCCOC(=O)CC(=O)NN1c2cc(-c3nc4cc(C)cc(F)c4nc3C)nn21
InChIInChI=1S/C18H17FN6O3/c1-4-28-16(27)8-14(26)23-25-15-7-13(22-24(15)25)17-10(3)20-18-11(19)5-9(2)6-12(18)21-17/h5-7H,4,8H2,1-3H3,(H,23,26)
InChIKeyAJEPYVHTMFZIME-UHFFFAOYSA-N
XLogP1.82
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.82
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-(5-fluoro-3,7-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC(=O)NN1c2cc(-c3nc4cc(C)cc(F)c4nc3C)nn21.
What is the InChIKey of 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?
The InChIKey is AJEPYVHTMFZIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3/c1-4-28-16(27)8-14(26)23-25-15-7-13(22-24(15)25)17-10(3)20-18-11(19)5-9(2)6-12(18)21-17/h5-7H,4,8H2,1-3H3,(H,23,26).
What are the key properties of 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?
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 has a molecular weight of 384.37 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141412830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).