2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid

C49H33F3N6O6 — CID 162226364

IUPAC2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cc4ccccc4o3)c(N3CCCc4ccc(F)cc43)nc2c1.O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCOc4ccc(F)cc43)nc2c1
InChIInChI=1S/C26H18FN3O3.C23H15F2N3O3/c27-18-9-7-15-5-3-11-30(21(15)14-18)25-24(23-13-16-4-1-2-6-22(16)33-23)28-19-10-8-17(26(31)32)12-20(19)29-25;24-15-4-1-13(2-5-15)21-22(27-18-11-14(23(29)30)3-7-17(18)26-21)28-9-10-31-20-8-6-16(25)12-19(20)28/h1-2,4,6-10,12-14H,3,5,11H2,(H,31,32);1-8,11-12H,9-10H2,(H,29,30)
InChIKeyZUUXQCVFDORRNQ-UHFFFAOYSA-N
MW858.83 g/mol
LogP10.77
Rot. Bonds6

About 2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid

2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid (PubChem CID 162226364) has the molecular formula C49H33F3N6O6 and a molecular weight of 858.83 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
PubChem CID162226364
Molecular FormulaC49H33F3N6O6
Molecular Weight858.83 g/mol
Exact Mass858.24
IUPAC Name2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cc4ccccc4o3)c(N3CCCc4ccc(F)cc43)nc2c1.O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCOc4ccc(F)cc43)nc2c1
InChIInChI=1S/C26H18FN3O3.C23H15F2N3O3/c27-18-9-7-15-5-3-11-30(21(15)14-18)25-24(23-13-16-4-1-2-6-22(16)33-23)28-19-10-8-17(26(31)32)12-20(19)29-25;24-15-4-1-13(2-5-15)21-22(27-18-11-14(23(29)30)3-7-17(18)26-21)28-9-10-31-20-8-6-16(25)12-19(20)28/h1-2,4,6-10,12-14H,3,5,11H2,(H,31,32);1-8,11-12H,9-10H2,(H,29,30)
InChIKeyZUUXQCVFDORRNQ-UHFFFAOYSA-N
XLogP10.77
TPSA155.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.83
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid with MolForge

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Related Compounds

2-(Benzofuran-2-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991488
US10781185, Example 98
CID 50991571
3-(2,3-Dihydrobenzo[b][1,4]oxazin-4-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 67041932
2-(5-Fluorobenzofuran-2-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991663
2-(Benzofuran-2-yl)-3-(cyclopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991750
2-(1-benzofuran-2-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
CID 57520023
3-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid
CID 57520024
2-(5-Fluoro-1-benzofuran-2-yl)-3-(6-methoxy-1,2,3,4-tetrahydroquinolin-1-yl)quinoxaline-6-carboxylic acid
CID 57520108
2-(5-Chloro-1-benzofuran-2-yl)-3-(6-fluoro-1,2,3,4-tetrahydroquinolin-1-yl)quinoxaline-6-carboxylic acid
CID 57520109
2-(5-chloro-1-benzofuran-2-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
CID 57520110
2-(Benzo[d]oxazol-2-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 60198403
(S)-2-(6-fluorobenzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid
CID 60198405

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid (CID 162226364) is 2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3cc4ccccc4o3)c(N3CCCc4ccc(F)cc43)nc2c1.O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCOc4ccc(F)cc43)nc2c1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The InChIKey is ZUUXQCVFDORRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O3.C23H15F2N3O3/c27-18-9-7-15-5-3-11-30(21(15)14-18)25-24(23-13-16-4-1-2-6-22(16)33-23)28-19-10-8-17(26(31)32)12-20(19)29-25;24-15-4-1-13(2-5-15)21-22(27-18-11-14(23(29)30)3-7-17(18)26-21)28-9-10-31-20-8-6-16(25)12-19(20)28/h1-2,4,6-10,12-14H,3,5,11H2,(H,31,32);1-8,11-12H,9-10H2,(H,29,30).
What are the key properties of 2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid has a molecular weight of 858.83 g/mol, XLogP of 10.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 162226364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).