2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C20H22FNO2 — CID 86954610

IUPAC2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1ccc(OCC(=O)N2CCc3ccc(F)cc3C2C)cc1C
InChIInChI=1S/C20H22FNO2/c1-13-4-7-18(10-14(13)2)24-12-20(23)22-9-8-16-5-6-17(21)11-19(16)15(22)3/h4-7,10-11,15H,8-9,12H2,1-3H3
InChIKeyWGFOBQIEOFHMSP-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.97
Rot. Bonds3

About 2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 86954610) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID86954610
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1ccc(OCC(=O)N2CCc3ccc(F)cc3C2C)cc1C
InChIInChI=1S/C20H22FNO2/c1-13-4-7-18(10-14(13)2)24-12-20(23)22-9-8-16-5-6-17(21)11-19(16)15(22)3/h4-7,10-11,15H,8-9,12H2,1-3H3
InChIKeyWGFOBQIEOFHMSP-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 86954610) is 2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Cc1ccc(OCC(=O)N2CCc3ccc(F)cc3C2C)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is WGFOBQIEOFHMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-13-4-7-18(10-14(13)2)24-12-20(23)22-9-8-16-5-6-17(21)11-19(16)15(22)3/h4-7,10-11,15H,8-9,12H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 327.40 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 86954610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).