sodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide

C61H66BClF6N9NaO10 — CID 157150371

IUPACsodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide
SMILESC.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)c(F)c1.CO.COC(=O)c1ccc2nc(-c3ccc(F)c(F)c3)c(N(C)C(C)C)nc2c1.COC(=O)c1ccc2nc(Cl)c(N(C)C(C)C)nc2c1.OB(O)c1ccc(F)c(F)c1.[Na+].[OH-]
InChIInChI=1S/C20H19F2N3O2.C19H17F2N3O2.C14H16ClN3O2.C6H5BF2O2.CH4O.CH4.Na.H2O/c1-11(2)25(3)19-18(12-5-7-14(21)15(22)9-12)23-16-8-6-13(20(26)27-4)10-17(16)24-19;1-10(2)24(3)18-17(11-4-6-13(20)14(21)8-11)22-15-7-5-12(19(25)26)9-16(15)23-18;1-8(2)18(3)13-12(15)16-10-6-5-9(14(19)20-4)7-11(10)17-13;8-5-2-1-4(7(10)11)3-6(5)9;1-2;;;/h5-11H,1-4H3;4-10H,1-3H3,(H,25,26);5-8H,1-4H3;1-3,10-11H;2H,1H3;1H4;;1H2/q;;;;;;+1;/p-1
InChIKeyALEMAMLERRYGQK-UHFFFAOYSA-M
MW1268.49 g/mol
LogP7.95
Rot. Bonds12

About sodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide

sodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide (PubChem CID 157150371) has the molecular formula C61H66BClF6N9NaO10 and a molecular weight of 1268.49 g/mol. Its IUPAC name is sodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide
PubChem CID157150371
Molecular FormulaC61H66BClF6N9NaO10
Molecular Weight1268.49 g/mol
Exact Mass1267.45
IUPAC Namesodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide
SMILESC.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)c(F)c1.CO.COC(=O)c1ccc2nc(-c3ccc(F)c(F)c3)c(N(C)C(C)C)nc2c1.COC(=O)c1ccc2nc(Cl)c(N(C)C(C)C)nc2c1.OB(O)c1ccc(F)c(F)c1.[Na+].[OH-]
InChIInChI=1S/C20H19F2N3O2.C19H17F2N3O2.C14H16ClN3O2.C6H5BF2O2.CH4O.CH4.Na.H2O/c1-11(2)25(3)19-18(12-5-7-14(21)15(22)9-12)23-16-8-6-13(20(26)27-4)10-17(16)24-19;1-10(2)24(3)18-17(11-4-6-13(20)14(21)8-11)22-15-7-5-12(19(25)26)9-16(15)23-18;1-8(2)18(3)13-12(15)16-10-6-5-9(14(19)20-4)7-11(10)17-13;8-5-2-1-4(7(10)11)3-6(5)9;1-2;;;/h5-11H,1-4H3;4-10H,1-3H3,(H,25,26);5-8H,1-4H3;1-3,10-11H;2H,1H3;1H4;;1H2/q;;;;;;+1;/p-1
InChIKeyALEMAMLERRYGQK-UHFFFAOYSA-M
XLogP7.95
TPSA267.65 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.49
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze sodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide?
The IUPAC name of sodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide (CID 157150371) is sodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide.
What is the SMILES notation for sodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide?
The canonical SMILES for sodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide is C.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)c(F)c1.CO.COC(=O)c1ccc2nc(-c3ccc(F)c(F)c3)c(N(C)C(C)C)nc2c1.COC(=O)c1ccc2nc(Cl)c(N(C)C(C)C)nc2c1.OB(O)c1ccc(F)c(F)c1.[Na+].[OH-].
What is the InChIKey of sodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide?
The InChIKey is ALEMAMLERRYGQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19F2N3O2.C19H17F2N3O2.C14H16ClN3O2.C6H5BF2O2.CH4O.CH4.Na.H2O/c1-11(2)25(3)19-18(12-5-7-14(21)15(22)9-12)23-16-8-6-13(20(26)27-4)10-17(16)24-19;1-10(2)24(3)18-17(11-4-6-13(20)14(21)8-11)22-15-7-5-12(19(25)26)9-16(15)23-18;1-8(2)18(3)13-12(15)16-10-6-5-9(14(19)20-4)7-11(10)17-13;8-5-2-1-4(7(10)11)3-6(5)9;1-2;;;/h5-11H,1-4H3;4-10H,1-3H3,(H,25,26);5-8H,1-4H3;1-3,10-11H;2H,1H3;1H4;;1H2/q;;;;;;+1;/p-1.
What are the key properties of sodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide?
sodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide has a molecular weight of 1268.49 g/mol, XLogP of 7.95, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3,4-difluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide is sourced from PubChem (CID 157150371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).