6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one

C15H17BrFNO2 — CID 59444043

IUPAC6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one
SMILESCc1cn([C@H](CO)C(C)C)c2cc(F)c(Br)cc2c1=O
InChIInChI=1S/C15H17BrFNO2/c1-8(2)14(7-19)18-6-9(3)15(20)10-4-11(16)12(17)5-13(10)18/h4-6,8,14,19H,7H2,1-3H3/t14-/m1/s1
InChIKeyVELKPFBWAYLTGP-CQSZACIVSA-N
MW342.21 g/mol
LogP3.40
Rot. Bonds3

About 6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one

6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one (PubChem CID 59444043) has the molecular formula C15H17BrFNO2 and a molecular weight of 342.21 g/mol. Its IUPAC name is 6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one.

Molecular Properties

Compound Name6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one
PubChem CID59444043
Molecular FormulaC15H17BrFNO2
Molecular Weight342.21 g/mol
Exact Mass341.04
IUPAC Name6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one
SMILESCc1cn([C@H](CO)C(C)C)c2cc(F)c(Br)cc2c1=O
InChIInChI=1S/C15H17BrFNO2/c1-8(2)14(7-19)18-6-9(3)15(20)10-4-11(16)12(17)5-13(10)18/h4-6,8,14,19H,7H2,1-3H3/t14-/m1/s1
InChIKeyVELKPFBWAYLTGP-CQSZACIVSA-N
XLogP3.40
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one?
The IUPAC name of 6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one (CID 59444043) is 6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one.
What is the SMILES notation for 6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one?
The canonical SMILES for 6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one is Cc1cn([C@H](CO)C(C)C)c2cc(F)c(Br)cc2c1=O.
What is the InChIKey of 6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one?
The InChIKey is VELKPFBWAYLTGP-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17BrFNO2/c1-8(2)14(7-19)18-6-9(3)15(20)10-4-11(16)12(17)5-13(10)18/h4-6,8,14,19H,7H2,1-3H3/t14-/m1/s1.
What are the key properties of 6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one?
6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one has a molecular weight of 342.21 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylquinolin-4-one is sourced from PubChem (CID 59444043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).