N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide

C27H23FN2O3 — CID 146524947

IUPACN-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C27H23FN2O3/c1-5-25(31)29-19-10-11-24(33-26-16(2)12-18(28)13-17(26)3)22(14-19)23-15-30(4)27(32)21-9-7-6-8-20(21)23/h5-15H,1H2,2-4H3,(H,29,31)
InChIKeyMZVDRCBDKCDHBN-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.88
Rot. Bonds5

About N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide

N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide (PubChem CID 146524947) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
PubChem CID146524947
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC NameN-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C27H23FN2O3/c1-5-25(31)29-19-10-11-24(33-26-16(2)12-18(28)13-17(26)3)22(14-19)23-15-30(4)27(32)21-9-7-6-8-20(21)23/h5-15H,1H2,2-4H3,(H,29,31)
InChIKeyMZVDRCBDKCDHBN-UHFFFAOYSA-N
XLogP5.88
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide (CID 146524947) is N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The InChIKey is MZVDRCBDKCDHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-5-25(31)29-19-10-11-24(33-26-16(2)12-18(28)13-17(26)3)22(14-19)23-15-30(4)27(32)21-9-7-6-8-20(21)23/h5-15H,1H2,2-4H3,(H,29,31).
What are the key properties of N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide has a molecular weight of 442.49 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146524947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).