6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid

C15H13Cl2F2N3O2 — CID 169264551

IUPAC6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C15H13Cl2F2N3O2/c16-8-6-10-11(7-9(8)17)21-13(12(20-10)14(23)24)22-4-1-2-15(18,19)3-5-22/h6-7H,1-5H2,(H,23,24)
InChIKeyVHLJOYISJPHRQS-UHFFFAOYSA-N
MW376.19 g/mol
LogP4.26
Rot. Bonds2

About 6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid

6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid (PubChem CID 169264551) has the molecular formula C15H13Cl2F2N3O2 and a molecular weight of 376.19 g/mol. Its IUPAC name is 6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid
PubChem CID169264551
Molecular FormulaC15H13Cl2F2N3O2
Molecular Weight376.19 g/mol
Exact Mass375.04
IUPAC Name6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C15H13Cl2F2N3O2/c16-8-6-10-11(7-9(8)17)21-13(12(20-10)14(23)24)22-4-1-2-15(18,19)3-5-22/h6-7H,1-5H2,(H,23,24)
InChIKeyVHLJOYISJPHRQS-UHFFFAOYSA-N
XLogP4.26
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid?
The IUPAC name of 6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid (CID 169264551) is 6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid.
What is the SMILES notation for 6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid?
The canonical SMILES for 6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid is O=C(O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCC(F)(F)CC1.
What is the InChIKey of 6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid?
The InChIKey is VHLJOYISJPHRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F2N3O2/c16-8-6-10-11(7-9(8)17)21-13(12(20-10)14(23)24)22-4-1-2-15(18,19)3-5-22/h6-7H,1-5H2,(H,23,24).
What are the key properties of 6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid?
6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid has a molecular weight of 376.19 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid is sourced from PubChem (CID 169264551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).