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

C22H24FNO3 — CID 86954536

IUPAC1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
SMILESC=CCc1ccc(OCC(=O)N2CCc3ccc(F)cc3C2C)c(OC)c1
InChIInChI=1S/C22H24FNO3/c1-4-5-16-6-9-20(21(12-16)26-3)27-14-22(25)24-11-10-17-7-8-18(23)13-19(17)15(24)2/h4,6-9,12-13,15H,1,5,10-11,14H2,2-3H3
InChIKeyNNFOBRYVMGJVGI-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.09
Rot. Bonds6

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

1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone (PubChem CID 86954536) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone.

Molecular Properties

Compound Name1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
PubChem CID86954536
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
SMILESC=CCc1ccc(OCC(=O)N2CCc3ccc(F)cc3C2C)c(OC)c1
InChIInChI=1S/C22H24FNO3/c1-4-5-16-6-9-20(21(12-16)26-3)27-14-22(25)24-11-10-17-7-8-18(23)13-19(17)15(24)2/h4,6-9,12-13,15H,1,5,10-11,14H2,2-3H3
InChIKeyNNFOBRYVMGJVGI-UHFFFAOYSA-N
XLogP4.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86954610
1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
CID 120570765
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
CID 119631826
2-(2-methoxy-4-prop-2-enylphenoxy)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 55557465
2-(2-methoxy-4-prop-2-enylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041956
2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide
CID 86954629
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
CID 119645236
2-(2-methoxy-4-prop-2-enylphenoxy)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 120877878
N-cyclohexyl-2-(2-methoxy-4-prop-2-enylphenoxy)-N-methylacetamide
CID 112788449
1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenoxyethanone
CID 110289217
1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one
CID 125160342
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
CID 60552901

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone?
The IUPAC name of 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone (CID 86954536) is 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone.
What is the SMILES notation for 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone?
The canonical SMILES for 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone is C=CCc1ccc(OCC(=O)N2CCc3ccc(F)cc3C2C)c(OC)c1.
What is the InChIKey of 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone?
The InChIKey is NNFOBRYVMGJVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-4-5-16-6-9-20(21(12-16)26-3)27-14-22(25)24-11-10-17-7-8-18(23)13-19(17)15(24)2/h4,6-9,12-13,15H,1,5,10-11,14H2,2-3H3.
What are the key properties of 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone?
1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone has a molecular weight of 369.44 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone is sourced from PubChem (CID 86954536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).