6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid

C15H14BrFN2O3 — CID 129121205

IUPAC6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2cc(F)c(Br)cc2c1NC1CCCOC1
InChIInChI=1S/C15H14BrFN2O3/c16-11-4-9-13(5-12(11)17)18-6-10(15(20)21)14(9)19-8-2-1-3-22-7-8/h4-6,8H,1-3,7H2,(H,18,19)(H,20,21)
InChIKeyIJYZOPRDFZDXRS-UHFFFAOYSA-N
MW369.19 g/mol
LogP3.43
Rot. Bonds3

About 6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid

6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid (PubChem CID 129121205) has the molecular formula C15H14BrFN2O3 and a molecular weight of 369.19 g/mol. Its IUPAC name is 6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid
PubChem CID129121205
Molecular FormulaC15H14BrFN2O3
Molecular Weight369.19 g/mol
Exact Mass368.02
IUPAC Name6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2cc(F)c(Br)cc2c1NC1CCCOC1
InChIInChI=1S/C15H14BrFN2O3/c16-11-4-9-13(5-12(11)17)18-6-10(15(20)21)14(9)19-8-2-1-3-22-7-8/h4-6,8H,1-3,7H2,(H,18,19)(H,20,21)
InChIKeyIJYZOPRDFZDXRS-UHFFFAOYSA-N
XLogP3.43
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid (CID 129121205) is 6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid is O=C(O)c1cnc2cc(F)c(Br)cc2c1NC1CCCOC1.
What is the InChIKey of 6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid?
The InChIKey is IJYZOPRDFZDXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O3/c16-11-4-9-13(5-12(11)17)18-6-10(15(20)21)14(9)19-8-2-1-3-22-7-8/h4-6,8H,1-3,7H2,(H,18,19)(H,20,21).
What are the key properties of 6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid?
6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid has a molecular weight of 369.19 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-4-(oxan-3-ylamino)quinoline-3-carboxylic acid is sourced from PubChem (CID 129121205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).