2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

C25H18FN3O4 — CID 70645696

IUPAC2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4cc(F)ccc43)nc2c1
InChIInChI=1S/C25H18FN3O4/c26-17-5-7-20-14(10-17)2-1-9-29(20)24-23(15-4-8-21-22(12-15)33-13-32-21)27-18-6-3-16(25(30)31)11-19(18)28-24/h3-8,10-12H,1-2,9,13H2,(H,30,31)
InChIKeyWIOWLNCPMWCBLU-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.95
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 70645696) has the molecular formula C25H18FN3O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
PubChem CID70645696
Molecular FormulaC25H18FN3O4
Molecular Weight443.43 g/mol
Exact Mass443.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4cc(F)ccc43)nc2c1
InChIInChI=1S/C25H18FN3O4/c26-17-5-7-20-14(10-17)2-1-9-29(20)24-23(15-4-8-21-22(12-15)33-13-32-21)27-18-6-3-16(25(30)31)11-19(18)28-24/h3-8,10-12H,1-2,9,13H2,(H,30,31)
InChIKeyWIOWLNCPMWCBLU-UHFFFAOYSA-N
XLogP4.95
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid with MolForge

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Related Compounds

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
2-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 67042166

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (CID 70645696) is 2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4cc(F)ccc43)nc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The InChIKey is WIOWLNCPMWCBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O4/c26-17-5-7-20-14(10-17)2-1-9-29(20)24-23(15-4-8-21-22(12-15)33-13-32-21)27-18-6-3-16(25(30)31)11-19(18)28-24/h3-8,10-12H,1-2,9,13H2,(H,30,31).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid has a molecular weight of 443.43 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).