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

C27H24FN3O2 — CID 146574258

IUPACN-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C27H24FN3O2/c1-5-25(32)29-19-10-11-24(30-26-16(2)12-18(28)13-17(26)3)22(14-19)23-15-31(4)27(33)21-9-7-6-8-20(21)23/h5-15,30H,1H2,2-4H3,(H,29,32)
InChIKeyZAKWSSWGEHLDGD-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.83
Rot. Bonds5

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

N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide (PubChem CID 146574258) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
PubChem CID146574258
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC NameN-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C27H24FN3O2/c1-5-25(32)29-19-10-11-24(30-26-16(2)12-18(28)13-17(26)3)22(14-19)23-15-31(4)27(33)21-9-7-6-8-20(21)23/h5-15,30H,1H2,2-4H3,(H,29,32)
InChIKeyZAKWSSWGEHLDGD-UHFFFAOYSA-N
XLogP5.83
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide
CID 146575659
N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide
CID 146575699
N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 159974677
N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 163606480
N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide
CID 146576652
N-[4-(2,6-dimethylphenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575706
N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146525079
4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one
CID 146576624
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575937
4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide
CID 146575638
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2,2,6-trimethyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide
CID 146575697
N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide
CID 166875630

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide (CID 146574258) is N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Nc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The InChIKey is ZAKWSSWGEHLDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-5-25(32)29-19-10-11-24(30-26-16(2)12-18(28)13-17(26)3)22(14-19)23-15-31(4)27(33)21-9-7-6-8-20(21)23/h5-15,30H,1H2,2-4H3,(H,29,32).
What are the key properties of N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide has a molecular weight of 441.51 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146574258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).