2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid

C22H20FN3O8 — CID 139233539

IUPAC2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid
SMILESCOc1cc(Oc2cnc3ccccc3n2)c(F)c(OC)c1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H20FN3O8/c1-32-14-9-15(34-16-10-24-11-5-3-4-6-12(11)25-16)19(23)20(33-2)18(14)21(29)26-13(22(30)31)7-8-17(27)28/h3-6,9-10,13H,7-8H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyQOROEUPSDLHRKV-UHFFFAOYSA-N
MW473.41 g/mol
LogP2.63
Rot. Bonds10

About 2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid

2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid (PubChem CID 139233539) has the molecular formula C22H20FN3O8 and a molecular weight of 473.41 g/mol. Its IUPAC name is 2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid
PubChem CID139233539
Molecular FormulaC22H20FN3O8
Molecular Weight473.41 g/mol
Exact Mass473.12
IUPAC Name2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid
SMILESCOc1cc(Oc2cnc3ccccc3n2)c(F)c(OC)c1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H20FN3O8/c1-32-14-9-15(34-16-10-24-11-5-3-4-6-12(11)25-16)19(23)20(33-2)18(14)21(29)26-13(22(30)31)7-8-17(27)28/h3-6,9-10,13H,7-8H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyQOROEUPSDLHRKV-UHFFFAOYSA-N
XLogP2.63
TPSA157.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid?
The IUPAC name of 2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid (CID 139233539) is 2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid is COc1cc(Oc2cnc3ccccc3n2)c(F)c(OC)c1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid?
The InChIKey is QOROEUPSDLHRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O8/c1-32-14-9-15(34-16-10-24-11-5-3-4-6-12(11)25-16)19(23)20(33-2)18(14)21(29)26-13(22(30)31)7-8-17(27)28/h3-6,9-10,13H,7-8H2,1-2H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid?
2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid has a molecular weight of 473.41 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 139233539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).