1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane

C68H71F6IN16 — CID 161102691

IUPAC1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane
SMILESC.C.C.C.CCc1nnc2n1-c1c(cc(F)c(-c3cccc4c(I)c[nH]c34)c1F)NC2(C)C.CCc1nnc2n1-c1c(cc(F)c(-c3cccc4cc[nH]c34)c1F)NC2(C)C.[C-]#[N+]c1c[nH]c2c(-c3c(F)cc4c(c3F)-n3c(CC)nnc3C(C)(C)N4)cccc12
InChIInChI=1S/C22H18F2N6.C21H18F2IN5.C21H19F2N5.4CH4/c1-5-16-28-29-21-22(2,3)27-14-9-13(23)17(18(24)20(14)30(16)21)12-8-6-7-11-15(25-4)10-26-19(11)12;1-4-15-27-28-20-21(2,3)26-14-8-12(22)16(17(23)19(14)29(15)20)11-7-5-6-10-13(24)9-25-18(10)11;1-4-15-26-27-20-21(2,3)25-14-10-13(22)16(17(23)19(14)28(15)20)12-7-5-6-11-8-9-24-18(11)12;;;;/h6-10,26-27H,5H2,1-3H3;5-9,25-26H,4H2,1-3H3;5-10,24-25H,4H2,1-3H3;4*1H4
InChIKeyUIQHVVVTCLXLAM-UHFFFAOYSA-N
MW1353.32 g/mol
LogP18.45
Rot. Bonds6

About 1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane

1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane (PubChem CID 161102691) has the molecular formula C68H71F6IN16 and a molecular weight of 1353.32 g/mol. Its IUPAC name is 1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane.

Molecular Properties

Compound Name1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane
PubChem CID161102691
Molecular FormulaC68H71F6IN16
Molecular Weight1353.32 g/mol
Exact Mass1352.50
IUPAC Name1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane
SMILESC.C.C.C.CCc1nnc2n1-c1c(cc(F)c(-c3cccc4c(I)c[nH]c34)c1F)NC2(C)C.CCc1nnc2n1-c1c(cc(F)c(-c3cccc4cc[nH]c34)c1F)NC2(C)C.[C-]#[N+]c1c[nH]c2c(-c3c(F)cc4c(c3F)-n3c(CC)nnc3C(C)(C)N4)cccc12
InChIInChI=1S/C22H18F2N6.C21H18F2IN5.C21H19F2N5.4CH4/c1-5-16-28-29-21-22(2,3)27-14-9-13(23)17(18(24)20(14)30(16)21)12-8-6-7-11-15(25-4)10-26-19(11)12;1-4-15-27-28-20-21(2,3)26-14-8-12(22)16(17(23)19(14)29(15)20)11-7-5-6-10-13(24)9-25-18(10)11;1-4-15-26-27-20-21(2,3)25-14-10-13(22)16(17(23)19(14)28(15)20)12-7-5-6-11-8-9-24-18(11)12;;;;/h6-10,26-27H,5H2,1-3H3;5-9,25-26H,4H2,1-3H3;5-10,24-25H,4H2,1-3H3;4*1H4
InChIKeyUIQHVVVTCLXLAM-UHFFFAOYSA-N
XLogP18.45
TPSA179.95 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001353.32
LogP ≤ 518.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane with MolForge

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Related Compounds

3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole
CID 137100819
4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoro-N-methylpyridin-2-amine
CID 134372957
4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline
CID 134362659
3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
CID 134372928
5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline
CID 134372993
4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-5-fluoro-N-methylpyridin-2-amine
CID 134373004
4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
CID 134373015
5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 66630198
6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 66630776
6-[(2R)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 89953518
6-[(2S,5R)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 89953519
5-fluoro-6-[(2S,5S)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 123461488

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane?
The IUPAC name of 1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane (CID 161102691) is 1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane.
What is the SMILES notation for 1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane?
The canonical SMILES for 1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane is C.C.C.C.CCc1nnc2n1-c1c(cc(F)c(-c3cccc4c(I)c[nH]c34)c1F)NC2(C)C.CCc1nnc2n1-c1c(cc(F)c(-c3cccc4cc[nH]c34)c1F)NC2(C)C.[C-]#[N+]c1c[nH]c2c(-c3c(F)cc4c(c3F)-n3c(CC)nnc3C(C)(C)N4)cccc12.
What is the InChIKey of 1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane?
The InChIKey is UIQHVVVTCLXLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6.C21H18F2IN5.C21H19F2N5.4CH4/c1-5-16-28-29-21-22(2,3)27-14-9-13(23)17(18(24)20(14)30(16)21)12-8-6-7-11-15(25-4)10-26-19(11)12;1-4-15-27-28-20-21(2,3)26-14-8-12(22)16(17(23)19(14)29(15)20)11-7-5-6-10-13(24)9-25-18(10)11;1-4-15-26-27-20-21(2,3)25-14-10-13(22)16(17(23)19(14)28(15)20)12-7-5-6-11-8-9-24-18(11)12;;;;/h6-10,26-27H,5H2,1-3H3;5-9,25-26H,4H2,1-3H3;5-10,24-25H,4H2,1-3H3;4*1H4.
What are the key properties of 1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane?
1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane has a molecular weight of 1353.32 g/mol, XLogP of 18.45, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-isocyano-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane is sourced from PubChem (CID 161102691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).