2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone

C18H22FNO2 — CID 91208804

IUPAC2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone
SMILESCC1(C)Cc2ccc(F)cc2C(CC(=O)C2CCOCC2)=N1
InChIInChI=1S/C18H22FNO2/c1-18(2)11-13-3-4-14(19)9-15(13)16(20-18)10-17(21)12-5-7-22-8-6-12/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyRLUJFIPUDNJWBI-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.34
Rot. Bonds3

About 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone

2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone (PubChem CID 91208804) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone
PubChem CID91208804
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone
SMILESCC1(C)Cc2ccc(F)cc2C(CC(=O)C2CCOCC2)=N1
InChIInChI=1S/C18H22FNO2/c1-18(2)11-13-3-4-14(19)9-15(13)16(20-18)10-17(21)12-5-7-22-8-6-12/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyRLUJFIPUDNJWBI-UHFFFAOYSA-N
XLogP3.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate
CID 102279983
ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate
CID 3097506
1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 90998348
1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91138069
1-cyclohexyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91159180
1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91458887
3-(Ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one
CID 123217817
ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate
CID 25209596
Ethyl 4-(1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)butanoate
CID 53988967
[4-(3,3-dimethyl-4H-isoquinolin-1-yl)oxan-4-yl]-phenylmethanone
CID 60038562
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone
CID 90817463
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone
CID 90862610

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone?
The IUPAC name of 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone (CID 91208804) is 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone?
The canonical SMILES for 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone is CC1(C)Cc2ccc(F)cc2C(CC(=O)C2CCOCC2)=N1.
What is the InChIKey of 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone?
The InChIKey is RLUJFIPUDNJWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-18(2)11-13-3-4-14(19)9-15(13)16(20-18)10-17(21)12-5-7-22-8-6-12/h3-4,9,12H,5-8,10-11H2,1-2H3.
What are the key properties of 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone?
2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone has a molecular weight of 303.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone is sourced from PubChem (CID 91208804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).