6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one

C15H19ClFNO — CID 130326936

IUPAC6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one
SMILESCCC1(CC)C(=O)NC(C)(C)c2ccc(Cl)c(F)c21
InChIInChI=1S/C15H19ClFNO/c1-5-15(6-2)11-9(7-8-10(16)12(11)17)14(3,4)18-13(15)19/h7-8H,5-6H2,1-4H3,(H,18,19)
InChIKeyAFLSXLNLBFPFMT-UHFFFAOYSA-N
MW283.77 g/mol
LogP3.90
Rot. Bonds2

About 6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one

6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one (PubChem CID 130326936) has the molecular formula C15H19ClFNO and a molecular weight of 283.77 g/mol. Its IUPAC name is 6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one
PubChem CID130326936
Molecular FormulaC15H19ClFNO
Molecular Weight283.77 g/mol
Exact Mass283.11
IUPAC Name6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one
SMILESCCC1(CC)C(=O)NC(C)(C)c2ccc(Cl)c(F)c21
InChIInChI=1S/C15H19ClFNO/c1-5-15(6-2)11-9(7-8-10(16)12(11)17)14(3,4)18-13(15)19/h7-8H,5-6H2,1-4H3,(H,18,19)
InChIKeyAFLSXLNLBFPFMT-UHFFFAOYSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.77
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

8-Chloro-10b-methyl-1,4,6,10b-tetrahydro-2H-benzo[f]quinolin-3-one
CID 10467173
N-(tert-butyl)-4-chloro-2-(1-fluoroethyl)benzamide
CID 177897430
N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)acetamide
CID 12790318
1-(4-chlorophenyl)-6-fluoro-2,4-dihydro-1H-isoquinolin-3-one
CID 20242627
1-(4-chlorophenyl)-5-fluoro-2,4-dihydro-1H-isoquinolin-3-one
CID 20242650
1-(4-chlorophenyl)-7-fluoro-2,4-dihydro-1H-isoquinolin-3-one
CID 20242651
7-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 66801876
2-(4-chloro-3-fluoro-2-methylphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 67968202
N-tert-butyl-2-(4-chloro-3-fluoro-2-methylphenyl)acetamide
CID 67968228
2-(4-chloro-3-fluoro-2-methylphenyl)-N-(2,3-dimethylbutan-2-yl)acetamide
CID 67968264
6-Chloro-5-fluoro-3,4-dihydroisoquinolin-1(2H)-one
CID 71743995
6-chloro-1-(difluoromethyl)-4,4-diethyl-1-methyl-2H-isoquinolin-3-one
CID 130326981

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one?
The IUPAC name of 6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one (CID 130326936) is 6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one.
What is the SMILES notation for 6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one?
The canonical SMILES for 6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one is CCC1(CC)C(=O)NC(C)(C)c2ccc(Cl)c(F)c21.
What is the InChIKey of 6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one?
The InChIKey is AFLSXLNLBFPFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO/c1-5-15(6-2)11-9(7-8-10(16)12(11)17)14(3,4)18-13(15)19/h7-8H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one?
6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one has a molecular weight of 283.77 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,4-diethyl-5-fluoro-1,1-dimethyl-2H-isoquinolin-3-one is sourced from PubChem (CID 130326936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).