1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C18H16FNO — CID 170736134

IUPAC1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(-c3ccc(F)cc3)cc2C1
InChIInChI=1S/C18H16FNO/c1-2-18(21)20-10-9-14-3-4-15(11-16(14)12-20)13-5-7-17(19)8-6-13/h2-8,11H,1,9-10,12H2
InChIKeyJESJEMXOGPOLAV-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.56
Rot. Bonds2

About 1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 170736134) has the molecular formula C18H16FNO and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID170736134
Molecular FormulaC18H16FNO
Molecular Weight281.33 g/mol
Exact Mass281.12
IUPAC Name1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(-c3ccc(F)cc3)cc2C1
InChIInChI=1S/C18H16FNO/c1-2-18(21)20-10-9-14-3-4-15(11-16(14)12-20)13-5-7-17(19)8-6-13/h2-8,11H,1,9-10,12H2
InChIKeyJESJEMXOGPOLAV-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

((E)-N-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl)-3-phenylacrylamide
CID 10065496
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
(2E)-1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771056
4-(3,5-difluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9816962
4-(4-fluoro-3-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 9881528
4-(3,4-difluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9881969
4-(4-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 10198980
4-(3-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 10220697
2-[2-(Azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one
CID 25217067
3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25217299
6-(4-Fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217517
6-(3,5-Difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217518

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 170736134) is 1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(-c3ccc(F)cc3)cc2C1.
What is the InChIKey of 1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is JESJEMXOGPOLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO/c1-2-18(21)20-10-9-14-3-4-15(11-16(14)12-20)13-5-7-17(19)8-6-13/h2-8,11H,1,9-10,12H2.
What are the key properties of 1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 281.33 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170736134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).