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

C27H22FN3O2 — CID 146575659

IUPACN-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccc(Nc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C27H22FN3O2/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/h1,6-15,30H,2-4H3,(H,29,32)
InChIKeyMWENQVYTBXMRFX-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.28
Rot. Bonds4

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

N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide (PubChem CID 146575659) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide
PubChem CID146575659
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC NameN-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccc(Nc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C27H22FN3O2/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/h1,6-15,30H,2-4H3,(H,29,32)
InChIKeyMWENQVYTBXMRFX-UHFFFAOYSA-N
XLogP5.28
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-enamide
CID 146574258
N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide
CID 146575656
N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide
CID 146575699
N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide
CID 166875630
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-(2,4-difluorophenoxy)-3-(3-methyl-4-oxophthalazin-1-yl)phenyl]prop-2-ynamide
CID 146575867
4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one
CID 146576624
N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 159974677
N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide
CID 159681783
N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide
CID 134512567
N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
CID 146575913
N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide
CID 161445844

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-ynamide?
The IUPAC name of N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide (CID 146575659) is N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide 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-ynamide?
The InChIKey is MWENQVYTBXMRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2/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/h1,6-15,30H,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-ynamide?
N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide has a molecular weight of 439.49 g/mol, XLogP of 5.28, 4 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-ynamide is sourced from PubChem (CID 146575659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).