4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol

C26H25F2N5O — CID 166498401

IUPAC4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol
SMILESCc1cc(-c2cc(F)cc3c(C#CC(C)(C)O)c[nH]c23)c(F)c2c1NC(C)(C)c1nnc(C)n1-2
InChIInChI=1S/C26H25F2N5O/c1-13-9-18(20(28)23-21(13)30-26(5,6)24-32-31-14(2)33(23)24)19-11-16(27)10-17-15(12-29-22(17)19)7-8-25(3,4)34/h9-12,29-30,34H,1-6H3
InChIKeyASQODKPJTFTONL-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.09
Rot. Bonds1

About 4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol

4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol (PubChem CID 166498401) has the molecular formula C26H25F2N5O and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol
PubChem CID166498401
Molecular FormulaC26H25F2N5O
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol
SMILESCc1cc(-c2cc(F)cc3c(C#CC(C)(C)O)c[nH]c23)c(F)c2c1NC(C)(C)c1nnc(C)n1-2
InChIInChI=1S/C26H25F2N5O/c1-13-9-18(20(28)23-21(13)30-26(5,6)24-32-31-14(2)33(23)24)19-11-16(27)10-17-15(12-29-22(17)19)7-8-25(3,4)34/h9-12,29-30,34H,1-6H3
InChIKeyASQODKPJTFTONL-UHFFFAOYSA-N
XLogP5.09
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol (CID 166498401) is 4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol is Cc1cc(-c2cc(F)cc3c(C#CC(C)(C)O)c[nH]c23)c(F)c2c1NC(C)(C)c1nnc(C)n1-2.
What is the InChIKey of 4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is ASQODKPJTFTONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O/c1-13-9-18(20(28)23-21(13)30-26(5,6)24-32-31-14(2)33(23)24)19-11-16(27)10-17-15(12-29-22(17)19)7-8-25(3,4)34/h9-12,29-30,34H,1-6H3.
What are the key properties of 4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol?
4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 461.52 g/mol, XLogP of 5.09, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-7-(9-fluoro-1,4,4,6-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 166498401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).