6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid

C18H12FN3O2 — CID 68787963

IUPAC6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid
SMILESO=C(O)c1nc2c(Nc3ccccc3F)cccc2n2cccc12
InChIInChI=1S/C18H12FN3O2/c19-11-5-1-2-6-12(11)20-13-7-3-8-14-16(13)21-17(18(23)24)15-9-4-10-22(14)15/h1-10,20H,(H,23,24)
InChIKeyPBBMUHFSPONYDR-UHFFFAOYSA-N
MW321.31 g/mol
LogP4.07
Rot. Bonds3

About 6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid

6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid (PubChem CID 68787963) has the molecular formula C18H12FN3O2 and a molecular weight of 321.31 g/mol. Its IUPAC name is 6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid.

Molecular Properties

Compound Name6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid
PubChem CID68787963
Molecular FormulaC18H12FN3O2
Molecular Weight321.31 g/mol
Exact Mass321.09
IUPAC Name6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid
SMILESO=C(O)c1nc2c(Nc3ccccc3F)cccc2n2cccc12
InChIInChI=1S/C18H12FN3O2/c19-11-5-1-2-6-12(11)20-13-7-3-8-14-16(13)21-17(18(23)24)15-9-4-10-22(14)15/h1-10,20H,(H,23,24)
InChIKeyPBBMUHFSPONYDR-UHFFFAOYSA-N
XLogP4.07
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid?
The IUPAC name of 6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid (CID 68787963) is 6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid.
What is the SMILES notation for 6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid?
The canonical SMILES for 6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid is O=C(O)c1nc2c(Nc3ccccc3F)cccc2n2cccc12.
What is the InChIKey of 6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid?
The InChIKey is PBBMUHFSPONYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O2/c19-11-5-1-2-6-12(11)20-13-7-3-8-14-16(13)21-17(18(23)24)15-9-4-10-22(14)15/h1-10,20H,(H,23,24).
What are the key properties of 6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid?
6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid has a molecular weight of 321.31 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid is sourced from PubChem (CID 68787963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).