N-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide

C21H21FN2O2 — CID 46977355

IUPACN-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide
SMILESCCC(c1ccc(F)cc1)N(C)C(=O)c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C21H21FN2O2/c1-4-19(14-9-11-15(22)12-10-14)24(3)21(26)18-13-23(2)20(25)17-8-6-5-7-16(17)18/h5-13,19H,4H2,1-3H3
InChIKeyWRCMNHXEEJIXIS-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.90
Rot. Bonds4

About N-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide

N-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 46977355) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide
PubChem CID46977355
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC NameN-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide
SMILESCCC(c1ccc(F)cc1)N(C)C(=O)c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C21H21FN2O2/c1-4-19(14-9-11-15(22)12-10-14)24(3)21(26)18-13-23(2)20(25)17-8-6-5-7-16(17)18/h5-13,19H,4H2,1-3H3
InChIKeyWRCMNHXEEJIXIS-UHFFFAOYSA-N
XLogP3.90
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide
CID 92626939
N-ethyl-2-methyl-1-oxo-N-phenylisoquinoline-4-carboxamide
CID 22334703
1-[1-(4-fluorophenyl)propyl]-1-methyl-3-phenylurea
CID 54774133
N-ethyl-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 22334275
4-(4-fluorophenyl)-2-methylisoquinolin-1-one
CID 134913964
N-(4-fluorophenyl)-6,7-dimethoxy-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide
CID 22334277
6-ethyl-N-[1-(4-fluorophenyl)propyl]-N,3-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46976534
N-[(1S)-1-(4-fluorophenyl)propyl]-N-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-6-oxopyridine-3-carboxamide
CID 92635682
N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 6624925
2-[N-[1-(4-fluorophenyl)propyl]anilino]acetic acid
CID 65059146
4-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide
CID 42719202
N-[(2S)-1-amino-3-methylbutan-2-yl]-N,1-dimethylindole-3-carboxamide
CID 118928461

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide (CID 46977355) is N-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide is CCC(c1ccc(F)cc1)N(C)C(=O)c1cn(C)c(=O)c2ccccc12.
What is the InChIKey of N-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is WRCMNHXEEJIXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-4-19(14-9-11-15(22)12-10-14)24(3)21(26)18-13-23(2)20(25)17-8-6-5-7-16(17)18/h5-13,19H,4H2,1-3H3.
What are the key properties of N-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide?
N-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 352.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)propyl]-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 46977355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).