3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one

C21H23FN2O2S — CID 158399747

IUPAC3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one
SMILESCC(=O)c1cn(CC(C)C)c2cc(N(C)Cc3cccs3)c(F)cc2c1=O
InChIInChI=1S/C21H23FN2O2S/c1-13(2)10-24-12-17(14(3)25)21(26)16-8-18(22)20(9-19(16)24)23(4)11-15-6-5-7-27-15/h5-9,12-13H,10-11H2,1-4H3
InChIKeyAZASCFXGBDPXDY-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.70
Rot. Bonds6

About 3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one

3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one (PubChem CID 158399747) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one
PubChem CID158399747
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Name3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one
SMILESCC(=O)c1cn(CC(C)C)c2cc(N(C)Cc3cccs3)c(F)cc2c1=O
InChIInChI=1S/C21H23FN2O2S/c1-13(2)10-24-12-17(14(3)25)21(26)16-8-18(22)20(9-19(16)24)23(4)11-15-6-5-7-27-15/h5-9,12-13H,10-11H2,1-4H3
InChIKeyAZASCFXGBDPXDY-UHFFFAOYSA-N
XLogP4.70
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-7-[benzyl(methyl)amino]-6-fluoro-1-(2-methylpropyl)quinolin-4-one
CID 158605748
7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 145086346
2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 63059851
1-[6-bromo-1-(2-methylpropyl)indol-3-yl]ethanone
CID 169304816
5-fluoro-3-hydroxy-6-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroindol-2-one
CID 80759014
methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate
CID 79488975
4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 43527733
6-chloro-1-ethyl-4-oxo-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide
CID 39851344
3-acetyl-1-cyclopropyl-6,7-difluoroquinolin-4-one
CID 59099816
4-fluoro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 43527749
(1R)-1-[2-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78939689
3-fluoro-4-[methyl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 43658312

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one?
The IUPAC name of 3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one (CID 158399747) is 3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one.
What is the SMILES notation for 3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one?
The canonical SMILES for 3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one is CC(=O)c1cn(CC(C)C)c2cc(N(C)Cc3cccs3)c(F)cc2c1=O.
What is the InChIKey of 3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one?
The InChIKey is AZASCFXGBDPXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-13(2)10-24-12-17(14(3)25)21(26)16-8-18(22)20(9-19(16)24)23(4)11-15-6-5-7-27-15/h5-9,12-13H,10-11H2,1-4H3.
What are the key properties of 3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one?
3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one has a molecular weight of 386.49 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one is sourced from PubChem (CID 158399747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).