N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide

C20H18F2N2O2 — CID 170211535

IUPACN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C(C)c2c[nH]c(=O)c3cc(F)c(F)cc23)cc1
InChIInChI=1S/C20H18F2N2O2/c1-11-4-6-13(7-5-11)20(26)24(3)12(2)16-10-23-19(25)15-9-18(22)17(21)8-14(15)16/h4-10,12H,1-3H3,(H,23,25)
InChIKeyRJUGPNSXELFASJ-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.95
Rot. Bonds3

About N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide

N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide (PubChem CID 170211535) has the molecular formula C20H18F2N2O2 and a molecular weight of 356.37 g/mol. Its IUPAC name is N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
PubChem CID170211535
Molecular FormulaC20H18F2N2O2
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC NameN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C(C)c2c[nH]c(=O)c3cc(F)c(F)cc23)cc1
InChIInChI=1S/C20H18F2N2O2/c1-11-4-6-13(7-5-11)20(26)24(3)12(2)16-10-23-19(25)15-9-18(22)17(21)8-14(15)16/h4-10,12H,1-3H3,(H,23,25)
InChIKeyRJUGPNSXELFASJ-UHFFFAOYSA-N
XLogP3.95
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide?
The IUPAC name of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide (CID 170211535) is N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide.
What is the SMILES notation for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide?
The canonical SMILES for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)C(C)c2c[nH]c(=O)c3cc(F)c(F)cc23)cc1.
What is the InChIKey of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide?
The InChIKey is RJUGPNSXELFASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O2/c1-11-4-6-13(7-5-11)20(26)24(3)12(2)16-10-23-19(25)15-9-18(22)17(21)8-14(15)16/h4-10,12H,1-3H3,(H,23,25).
What are the key properties of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide?
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide has a molecular weight of 356.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 170211535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).