1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C18H16FNO2 — CID 166130060

IUPAC1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cccc(Oc3cccc(F)c3)c2C1
InChIInChI=1S/C18H16FNO2/c1-2-18(21)20-10-9-13-5-3-8-17(16(13)12-20)22-15-7-4-6-14(19)11-15/h2-8,11H,1,9-10,12H2
InChIKeyJJAORWDOYKTXGC-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.69
Rot. Bonds3

About 1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 166130060) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID166130060
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cccc(Oc3cccc(F)c3)c2C1
InChIInChI=1S/C18H16FNO2/c1-2-18(21)20-10-9-13-5-3-8-17(16(13)12-20)22-15-7-4-6-14(19)11-15/h2-8,11H,1,9-10,12H2
InChIKeyJJAORWDOYKTXGC-UHFFFAOYSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(4-Fluorophenyl)methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 2151914
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-o-tolyloxy-ethanone
CID 801549
2-[2-(3-Methylphenoxy)propanoyl]-1,2,3,4-tetrahydroisoquinoline
CID 2977115
2-[3-(4-Fluoro-phenoxy)-propyl]-1,2,3,4-tetrahydro-isoquinoline
CID 11808247
8-methoxy-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 22386922
2-Ethyl-8-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 44412695
1-(7-(3-(piperidin-1-yl)propoxy)-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
CID 44412699
2-(Cyclohexylmethyl)-8-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 44412714
2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 127052758
2-Ethyl-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one
CID 2151945
2-Benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one
CID 2151983
5-((4-fluorobenzyl)oxy)-2-(4-methylbenzyl)-3,4-dihydroisoquinolin-1(2H)-one
CID 2152064

Frequently Asked Questions

What is the IUPAC name of 1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 166130060) is 1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2cccc(Oc3cccc(F)c3)c2C1.
What is the InChIKey of 1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is JJAORWDOYKTXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-2-18(21)20-10-9-13-5-3-8-17(16(13)12-20)22-15-7-4-6-14(19)11-15/h2-8,11H,1,9-10,12H2.
What are the key properties of 1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 297.33 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166130060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).