4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone

C22H17BrF2N2O3 — CID 157315671

IUPAC4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone
SMILESCC(=O)c1c(O)c(C)nc2ccc(F)cc12.Cc1nc2ccc(F)cc2c(Br)c1O
InChIInChI=1S/C12H10FNO2.C10H7BrFNO/c1-6-12(16)11(7(2)15)9-5-8(13)3-4-10(9)14-6;1-5-10(14)9(11)7-4-6(12)2-3-8(7)13-5/h3-5,16H,1-2H3;2-4,14H,1H3
InChIKeyBDOGGOPEXIDIAC-UHFFFAOYSA-N
MW475.29 g/mol
LogP5.74
Rot. Bonds1

About 4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone

4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone (PubChem CID 157315671) has the molecular formula C22H17BrF2N2O3 and a molecular weight of 475.29 g/mol. Its IUPAC name is 4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone.

Molecular Properties

Compound Name4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone
PubChem CID157315671
Molecular FormulaC22H17BrF2N2O3
Molecular Weight475.29 g/mol
Exact Mass474.04
IUPAC Name4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone
SMILESCC(=O)c1c(O)c(C)nc2ccc(F)cc12.Cc1nc2ccc(F)cc2c(Br)c1O
InChIInChI=1S/C12H10FNO2.C10H7BrFNO/c1-6-12(16)11(7(2)15)9-5-8(13)3-4-10(9)14-6;1-5-10(14)9(11)7-4-6(12)2-3-8(7)13-5/h3-5,16H,1-2H3;2-4,14H,1H3
InChIKeyBDOGGOPEXIDIAC-UHFFFAOYSA-N
XLogP5.74
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.29
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone?
The IUPAC name of 4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone (CID 157315671) is 4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone.
What is the SMILES notation for 4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone?
The canonical SMILES for 4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone is CC(=O)c1c(O)c(C)nc2ccc(F)cc12.Cc1nc2ccc(F)cc2c(Br)c1O.
What is the InChIKey of 4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone?
The InChIKey is BDOGGOPEXIDIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2.C10H7BrFNO/c1-6-12(16)11(7(2)15)9-5-8(13)3-4-10(9)14-6;1-5-10(14)9(11)7-4-6(12)2-3-8(7)13-5/h3-5,16H,1-2H3;2-4,14H,1H3.
What are the key properties of 4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone?
4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone has a molecular weight of 475.29 g/mol, XLogP of 5.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-2-methylquinolin-3-ol;1-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)ethanone is sourced from PubChem (CID 157315671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).