4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one

C27H22FNO2 — CID 149330749

IUPAC4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one
SMILESC=CC(=O)Cc1cccc(Cc2ccc(F)cc2)c1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C27H22FNO2/c1-3-22(30)16-20-8-6-7-19(15-18-11-13-21(28)14-12-18)26(20)25-17-29(2)27(31)24-10-5-4-9-23(24)25/h3-14,17H,1,15-16H2,2H3
InChIKeyYCGJAJABRQQHMM-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.23
Rot. Bonds6

About 4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one

4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one (PubChem CID 149330749) has the molecular formula C27H22FNO2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one
PubChem CID149330749
Molecular FormulaC27H22FNO2
Molecular Weight411.48 g/mol
Exact Mass411.16
IUPAC Name4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one
SMILESC=CC(=O)Cc1cccc(Cc2ccc(F)cc2)c1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C27H22FNO2/c1-3-22(30)16-20-8-6-7-19(15-18-11-13-21(28)14-12-18)26(20)25-17-29(2)27(31)24-10-5-4-9-23(24)25/h3-14,17H,1,15-16H2,2H3
InChIKeyYCGJAJABRQQHMM-UHFFFAOYSA-N
XLogP5.23
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one
CID 163789758
N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 159974677
4-(4-fluorophenyl)-2-methylisoquinolin-1-one
CID 134913964
4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one
CID 146822359
1-(4-fluorophenyl)but-3-en-2-one
CID 21099291
4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one
CID 146576624
1-[(4-fluorophenyl)methyl]naphthalene
CID 11118033
N-[(4-fluorophenyl)methyl]-2-(1-methylindol-3-yl)acetamide
CID 3632445
6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one
CID 159835166
2-methyl-4-(2-methylphenyl)isoquinolin-1-one
CID 10377377
[2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate
CID 67135701
N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146574258

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one (CID 149330749) is 4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one is C=CC(=O)Cc1cccc(Cc2ccc(F)cc2)c1-c1cn(C)c(=O)c2ccccc12.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one?
The InChIKey is YCGJAJABRQQHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO2/c1-3-22(30)16-20-8-6-7-19(15-18-11-13-21(28)14-12-18)26(20)25-17-29(2)27(31)24-10-5-4-9-23(24)25/h3-14,17H,1,15-16H2,2H3.
What are the key properties of 4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one?
4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one has a molecular weight of 411.48 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 149330749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).