cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane

C49H55BF2N10O2 — CID 159196986

IUPACcyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane
SMILESC.Cc1c(-c2cccc3[nH]ccc23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.Cc1c(-c2cccc3c2ccn3C2CC2)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.OB(O)C1CC1
InChIInChI=1S/C24H24FN5.C21H20FN5.C3H7BO2.CH4/c1-13-21(17-6-5-7-20-16(17)10-11-29(20)15-8-9-15)18(25)12-19-22(13)30-14(2)27-28-23(30)24(3,4)26-19;1-11-18(14-6-5-7-16-13(14)8-9-23-16)15(22)10-17-19(11)27-12(2)25-26-20(27)21(3,4)24-17;5-4(6)3-1-2-3;/h5-7,10-12,15,26H,8-9H2,1-4H3;5-10,23-24H,1-4H3;3,5-6H,1-2H2;1H4
InChIKeyKOUBGVXPZBMXHZ-UHFFFAOYSA-N
MW864.85 g/mol
LogP10.73
Rot. Bonds4

About cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane

cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane (PubChem CID 159196986) has the molecular formula C49H55BF2N10O2 and a molecular weight of 864.85 g/mol. Its IUPAC name is cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane.

Molecular Properties

Compound Namecyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane
PubChem CID159196986
Molecular FormulaC49H55BF2N10O2
Molecular Weight864.85 g/mol
Exact Mass864.46
IUPAC Namecyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane
SMILESC.Cc1c(-c2cccc3[nH]ccc23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.Cc1c(-c2cccc3c2ccn3C2CC2)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.OB(O)C1CC1
InChIInChI=1S/C24H24FN5.C21H20FN5.C3H7BO2.CH4/c1-13-21(17-6-5-7-20-16(17)10-11-29(20)15-8-9-15)18(25)12-19-22(13)30-14(2)27-28-23(30)24(3,4)26-19;1-11-18(14-6-5-7-16-13(14)8-9-23-16)15(22)10-17-19(11)27-12(2)25-26-20(27)21(3,4)24-17;5-4(6)3-1-2-3;/h5-7,10-12,15,26H,8-9H2,1-4H3;5-10,23-24H,1-4H3;3,5-6H,1-2H2;1H4
InChIKeyKOUBGVXPZBMXHZ-UHFFFAOYSA-N
XLogP10.73
TPSA146.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.85
LogP ≤ 510.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane with MolForge

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Related Compounds

6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471870
7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
CID 146301996
7-fluoro-1,4,4,9-tetramethyl-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline
CID 146302003
1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
CID 146302005
7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
CID 146302007
4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-amine
CID 146302008
8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
CID 146302014
7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
CID 146302019
7-fluoro-8-(1H-indol-4-yl)-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline
CID 146302022
1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
CID 146302026
7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline
CID 146302034
7-fluoro-1,4,4-trimethyl-8-(3-methyl-1H-indol-7-yl)-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline
CID 146302045

Frequently Asked Questions

What is the IUPAC name of cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane?
The IUPAC name of cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane (CID 159196986) is cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane.
What is the SMILES notation for cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane?
The canonical SMILES for cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane is C.Cc1c(-c2cccc3[nH]ccc23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.Cc1c(-c2cccc3c2ccn3C2CC2)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.OB(O)C1CC1.
What is the InChIKey of cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane?
The InChIKey is KOUBGVXPZBMXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5.C21H20FN5.C3H7BO2.CH4/c1-13-21(17-6-5-7-20-16(17)10-11-29(20)15-8-9-15)18(25)12-19-22(13)30-14(2)27-28-23(30)24(3,4)26-19;1-11-18(14-6-5-7-16-13(14)8-9-23-16)15(22)10-17-19(11)27-12(2)25-26-20(27)21(3,4)24-17;5-4(6)3-1-2-3;/h5-7,10-12,15,26H,8-9H2,1-4H3;5-10,23-24H,1-4H3;3,5-6H,1-2H2;1H4.
What are the key properties of cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane?
cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane has a molecular weight of 864.85 g/mol, XLogP of 10.73, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane is sourced from PubChem (CID 159196986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).