6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one

C17H22FN2O+ — CID 7212509

IUPAC6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(F)cc2c(=O)c1C[NH+]1CCC[C@@H](C)C1
InChIInChI=1S/C17H21FN2O/c1-11-4-3-7-20(9-11)10-15-12(2)19-16-6-5-13(18)8-14(16)17(15)21/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,19,21)/p+1/t11-/m1/s1
InChIKeyQNCSYIWJDHAUIC-LLVKDONJSA-O
MW289.37 g/mol
LogP1.79
Rot. Bonds2

About 6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one

6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one (PubChem CID 7212509) has the molecular formula C17H22FN2O+ and a molecular weight of 289.37 g/mol. Its IUPAC name is 6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one
PubChem CID7212509
Molecular FormulaC17H22FN2O+
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(F)cc2c(=O)c1C[NH+]1CCC[C@@H](C)C1
InChIInChI=1S/C17H21FN2O/c1-11-4-3-7-20(9-11)10-15-12(2)19-16-6-5-13(18)8-14(16)17(15)21/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,19,21)/p+1/t11-/m1/s1
InChIKeyQNCSYIWJDHAUIC-LLVKDONJSA-O
XLogP1.79
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one?
The IUPAC name of 6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one (CID 7212509) is 6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one?
The canonical SMILES for 6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one is Cc1[nH]c2ccc(F)cc2c(=O)c1C[NH+]1CCC[C@@H](C)C1.
What is the InChIKey of 6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one?
The InChIKey is QNCSYIWJDHAUIC-LLVKDONJSA-O. The full InChI is InChI=1S/C17H21FN2O/c1-11-4-3-7-20(9-11)10-15-12(2)19-16-6-5-13(18)8-14(16)17(15)21/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,19,21)/p+1/t11-/m1/s1.
What are the key properties of 6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one?
6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one has a molecular weight of 289.37 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 7212509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).