2-(1,3-benzodioxol-5-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

C25H18FN3O4 — CID 70645743

IUPAC2-(1,3-benzodioxol-5-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4ccc(F)cc43)nc2c1
InChIInChI=1S/C25H18FN3O4/c26-17-6-3-14-2-1-9-29(20(14)12-17)24-23(15-5-8-21-22(11-15)33-13-32-21)27-18-7-4-16(25(30)31)10-19(18)28-24/h3-8,10-12H,1-2,9,13H2,(H,30,31)
InChIKeyOODJIEDMOQGVIK-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.95
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

2-(1,3-benzodioxol-5-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 70645743) 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-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
PubChem CID70645743
Molecular FormulaC25H18FN3O4
Molecular Weight443.43 g/mol
Exact Mass443.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4ccc(F)cc43)nc2c1
InChIInChI=1S/C25H18FN3O4/c26-17-6-3-14-2-1-9-29(20(14)12-17)24-23(15-5-8-21-22(11-15)33-13-32-21)27-18-7-4-16(25(30)31)10-19(18)28-24/h3-8,10-12H,1-2,9,13H2,(H,30,31)
InChIKeyOODJIEDMOQGVIK-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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (CID 70645743) is 2-(1,3-benzodioxol-5-yl)-3-(7-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-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4ccc(F)cc43)nc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The InChIKey is OODJIEDMOQGVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O4/c26-17-6-3-14-2-1-9-29(20(14)12-17)24-23(15-5-8-21-22(11-15)33-13-32-21)27-18-7-4-16(25(30)31)10-19(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-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-3-(7-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-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).