2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

C26H20FN3O4 — CID 70645719

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4cc(F)ccc43)nc2c1
InChIInChI=1S/C26H20FN3O4/c27-18-5-7-21-15(12-18)2-1-9-30(21)25-24(16-4-8-22-23(14-16)34-11-10-33-22)28-19-6-3-17(26(31)32)13-20(19)29-25/h3-8,12-14H,1-2,9-11H2,(H,31,32)
InChIKeyJQEZYJRCTWKOCQ-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.99
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 70645719) has the molecular formula C26H20FN3O4 and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
PubChem CID70645719
Molecular FormulaC26H20FN3O4
Molecular Weight457.46 g/mol
Exact Mass457.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4cc(F)ccc43)nc2c1
InChIInChI=1S/C26H20FN3O4/c27-18-5-7-21-15(12-18)2-1-9-30(21)25-24(16-4-8-22-23(14-16)34-11-10-33-22)28-19-6-3-17(26(31)32)13-20(19)29-25/h3-8,12-14H,1-2,9-11H2,(H,31,32)
InChIKeyJQEZYJRCTWKOCQ-UHFFFAOYSA-N
XLogP4.99
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid with MolForge

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Related Compounds

1-Cyclohexyl-2-[2-fluoro-4-[(2-morpholinophenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 16729585
3-(Isopropyl(methyl)amino)-2-(3-methoxyphenyl)quinoxaline-6-carboxylic acid
CID 50991117
3-(Isopropyl(methyl)amino)-2-(4-methoxyphenyl)quinoxaline-6-carboxylic acid
CID 50991209
3-(6-Methoxy-3,4-dihydroquinolin-1(2H)-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991306
3-(4-(4-Methoxyphenyl)piperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50992020
3-(4-(4-Methoxyphenyl)piperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50992025
3-(4-Fluorophenyl)-2-(4-(4-methoxyphenyl)piperidin-1-yl)quinoxaline-6-carboxylic acid
CID 50992299
US10781185, Example 95
CID 67041658
3-(2,3-Dihydrobenzo[b][1,4]oxazin-4-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 67041932
2-(Benzo[d][1,3]dioxol-5-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 67042002
3-(Isopropyl(methyl)amino)-2-(4-(trifluoromethoxy)phenyl)quinoxaline-6-carboxylic acid
CID 67042027
2-(benzo[d][1,3]dioxol-5-yl)-3-((S)-2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid
CID 67042042

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (CID 70645719) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4cc(F)ccc43)nc2c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The InChIKey is JQEZYJRCTWKOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4/c27-18-5-7-21-15(12-18)2-1-9-30(21)25-24(16-4-8-22-23(14-16)34-11-10-33-22)28-19-6-3-17(26(31)32)13-20(19)29-25/h3-8,12-14H,1-2,9-11H2,(H,31,32).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid has a molecular weight of 457.46 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).