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

C26H20FN3O4 — CID 70645788

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4c(F)cccc43)nc2c1
InChIInChI=1S/C26H20FN3O4/c27-18-4-1-5-21-17(18)3-2-10-30(21)25-24(15-7-9-22-23(14-15)34-12-11-33-22)28-19-8-6-16(26(31)32)13-20(19)29-25/h1,4-9,13-14H,2-3,10-12H2,(H,31,32)
InChIKeyOMSYZDWPZXKAEH-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.99
Rot. Bonds3

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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 70645788) 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-(5-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-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
PubChem CID70645788
Molecular FormulaC26H20FN3O4
Molecular Weight457.46 g/mol
Exact Mass457.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4c(F)cccc43)nc2c1
InChIInChI=1S/C26H20FN3O4/c27-18-4-1-5-21-17(18)3-2-10-30(21)25-24(15-7-9-22-23(14-15)34-12-11-33-22)28-19-8-6-16(26(31)32)13-20(19)29-25/h1,4-9,13-14H,2-3,10-12H2,(H,31,32)
InChIKeyOMSYZDWPZXKAEH-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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-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-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (CID 70645788) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-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-(5-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-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4c(F)cccc43)nc2c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The InChIKey is OMSYZDWPZXKAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4/c27-18-4-1-5-21-17(18)3-2-10-30(21)25-24(15-7-9-22-23(14-15)34-12-11-33-22)28-19-8-6-16(26(31)32)13-20(19)29-25/h1,4-9,13-14H,2-3,10-12H2,(H,31,32).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-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-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).