(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate

C63H76BClF3N9O9 — CID 157073236

IUPAC(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
SMILESC.C.C.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.CO.COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1.COC(=O)c1ccc2nc(Cl)c(N(C)C(C)C)nc2c1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O2.C19H18FN3O2.C14H16ClN3O2.C6H6BFO2.CH4O.3CH4/c1-12(2)24(3)19-18(13-5-8-15(21)9-6-13)22-16-10-7-14(20(25)26-4)11-17(16)23-19;1-11(2)23(3)18-17(12-4-7-14(20)8-5-12)21-15-9-6-13(19(24)25)10-16(15)22-18;1-8(2)18(3)13-12(15)16-10-6-5-9(14(19)20-4)7-11(10)17-13;8-6-3-1-5(2-4-6)7(9)10;1-2;;;/h5-12H,1-4H3;4-11H,1-3H3,(H,24,25);5-8H,1-4H3;1-4,9-10H;2H,1H3;3*1H4
InChIKeyACRCUOPDMOBFDG-UHFFFAOYSA-N
MW1206.61 g/mol
LogP11.98
Rot. Bonds12

About (4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate

(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate (PubChem CID 157073236) has the molecular formula C63H76BClF3N9O9 and a molecular weight of 1206.61 g/mol. Its IUPAC name is (4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
PubChem CID157073236
Molecular FormulaC63H76BClF3N9O9
Molecular Weight1206.61 g/mol
Exact Mass1205.55
IUPAC Name(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
SMILESC.C.C.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.CO.COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1.COC(=O)c1ccc2nc(Cl)c(N(C)C(C)C)nc2c1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O2.C19H18FN3O2.C14H16ClN3O2.C6H6BFO2.CH4O.3CH4/c1-12(2)24(3)19-18(13-5-8-15(21)9-6-13)22-16-10-7-14(20(25)26-4)11-17(16)23-19;1-11(2)23(3)18-17(12-4-7-14(20)8-5-12)21-15-9-6-13(19(24)25)10-16(15)22-18;1-8(2)18(3)13-12(15)16-10-6-5-9(14(19)20-4)7-11(10)17-13;8-6-3-1-5(2-4-6)7(9)10;1-2;;;/h5-12H,1-4H3;4-11H,1-3H3,(H,24,25);5-8H,1-4H3;1-4,9-10H;2H,1H3;3*1H4
InChIKeyACRCUOPDMOBFDG-UHFFFAOYSA-N
XLogP11.98
TPSA237.65 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001206.61
LogP ≤ 511.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate with MolForge

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Related Compounds

2-(4-Fluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50922674
3-(2-Methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991022
2-(3,4-Difluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991118
(S)-3-(Methyl(1-phenylethyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991210
2-(3-Fluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991307
2-(2-Fluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991308
Butyl 2-(4-fluorophenyl)-3-(piperidin-1-yl)quinoxaline-6-carboxylate
CID 50991398
2-(4-Fluorophenyl)-3-(3-(methoxymethyl)piperidin-1-yl)quinoxaline-6-carboxylic acid
CID 50991399
3-(3,3-Dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
CID 50991401
2-(4-Fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid
CID 50991402
US10781185, Example 90
CID 50991489
2-(4-fluorophenyl)-3-(methyl(tetrahydro-2H-pyran-4-yl)amino)quinoxaline-6-carboxylic acid
CID 50991492

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate?
The IUPAC name of (4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate (CID 157073236) is (4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate.
What is the SMILES notation for (4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate?
The canonical SMILES for (4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate is C.C.C.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.CO.COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1.COC(=O)c1ccc2nc(Cl)c(N(C)C(C)C)nc2c1.OB(O)c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate?
The InChIKey is ACRCUOPDMOBFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2.C19H18FN3O2.C14H16ClN3O2.C6H6BFO2.CH4O.3CH4/c1-12(2)24(3)19-18(13-5-8-15(21)9-6-13)22-16-10-7-14(20(25)26-4)11-17(16)23-19;1-11(2)23(3)18-17(12-4-7-14(20)8-5-12)21-15-9-6-13(19(24)25)10-16(15)22-18;1-8(2)18(3)13-12(15)16-10-6-5-9(14(19)20-4)7-11(10)17-13;8-6-3-1-5(2-4-6)7(9)10;1-2;;;/h5-12H,1-4H3;4-11H,1-3H3,(H,24,25);5-8H,1-4H3;1-4,9-10H;2H,1H3;3*1H4.
What are the key properties of (4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate?
(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate has a molecular weight of 1206.61 g/mol, XLogP of 11.98, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate is sourced from PubChem (CID 157073236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).