3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid

C21H20FN3O2 — CID 50991310

IUPAC3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCCCC3)nc2c1
InChIInChI=1S/C21H20FN3O2/c22-16-8-5-14(6-9-16)19-20(25-11-3-1-2-4-12-25)24-18-13-15(21(26)27)7-10-17(18)23-19/h5-10,13H,1-4,11-12H2,(H,26,27)
InChIKeyQYKVCCCMPASUMG-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.51
Rot. Bonds3

About 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid

3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid (PubChem CID 50991310) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
PubChem CID50991310
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCCCC3)nc2c1
InChIInChI=1S/C21H20FN3O2/c22-16-8-5-14(6-9-16)19-20(25-11-3-1-2-4-12-25)24-18-13-15(21(26)27)7-10-17(18)23-19/h5-10,13H,1-4,11-12H2,(H,26,27)
InChIKeyQYKVCCCMPASUMG-UHFFFAOYSA-N
XLogP4.51
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid (CID 50991310) is 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCCCC3)nc2c1.
What is the InChIKey of 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The InChIKey is QYKVCCCMPASUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c22-16-8-5-14(6-9-16)19-20(25-11-3-1-2-4-12-25)24-18-13-15(21(26)27)7-10-17(18)23-19/h5-10,13H,1-4,11-12H2,(H,26,27).
What are the key properties of 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).