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

C40H42BClF2N6O6 — CID 158870063

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

(3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate (PubChem CID 158870063) has the molecular formula C40H42BClF2N6O6 and a molecular weight of 787.07 g/mol. Its IUPAC name is (3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate.

Molecular Properties

• Compound Name: (3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
• PubChem CID: 158870063
• Molecular Formula: C40H42BClF2N6O6
• Molecular Weight: 787.07 g/mol
• Exact Mass: 786.29
• IUPAC Name: (3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
• SMILES: COC(=O)c1ccc2nc(-c3cccc(F)c3)c(N(C)C(C)C)nc2c1.COC(=O)c1ccc2nc(Cl)c(N(C)C(C)C)nc2c1.OB(O)c1cccc(F)c1
• InChI: InChI=1S/C20H20FN3O2.C14H16ClN3O2.C6H6BFO2/c1-12(2)24(3)19-18(13-6-5-7-15(21)10-13)22-16-9-8-14(20(25)26-4)11-17(16)23-19;1-8(2)18(3)13-12(15)16-10-6-5-9(14(19)20-4)7-11(10)17-13;8-6-3-1-2-5(4-6)7(9)10/h5-12H,1-4H3;5-8H,1-4H3;1-4,9-10H
• InChIKey: JBSQSEIWBJXTGP-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 151.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.07
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate?

The IUPAC name of (3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate (CID 158870063) is (3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate.

What is the SMILES notation for (3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate?

The canonical SMILES for (3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3cccc(F)c3)c(N(C)C(C)C)nc2c1.COC(=O)c1ccc2nc(Cl)c(N(C)C(C)C)nc2c1.OB(O)c1cccc(F)c1.

What is the InChIKey of (3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate?

The InChIKey is JBSQSEIWBJXTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2.C14H16ClN3O2.C6H6BFO2/c1-12(2)24(3)19-18(13-6-5-7-15(21)10-13)22-16-9-8-14(20(25)26-4)11-17(16)23-19;1-8(2)18(3)13-12(15)16-10-6-5-9(14(19)20-4)7-11(10)17-13;8-6-3-1-2-5(4-6)7(9)10/h5-12H,1-4H3;5-8H,1-4H3;1-4,9-10H.

What are the key properties of (3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate?

(3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate has a molecular weight of 787.07 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate is sourced from PubChem (CID 158870063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).