4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide

C19H16ClFN2O2 — CID 169058791

IUPAC4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
SMILESCC(c1c[nH]c(=O)c2ccccc12)N(C)C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H16ClFN2O2/c1-11(15-10-22-18(24)14-6-4-3-5-13(14)15)23(2)19(25)12-7-8-16(20)17(21)9-12/h3-11H,1-2H3,(H,22,24)
InChIKeyARDLVNFNRDXNQL-UHFFFAOYSA-N
MW358.80 g/mol
LogP4.15
Rot. Bonds3

About 4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide

4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide (PubChem CID 169058791) has the molecular formula C19H16ClFN2O2 and a molecular weight of 358.80 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
PubChem CID169058791
Molecular FormulaC19H16ClFN2O2
Molecular Weight358.80 g/mol
Exact Mass358.09
IUPAC Name4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
SMILESCC(c1c[nH]c(=O)c2ccccc12)N(C)C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H16ClFN2O2/c1-11(15-10-22-18(24)14-6-4-3-5-13(14)15)23(2)19(25)12-7-8-16(20)17(21)9-12/h3-11H,1-2H3,(H,22,24)
InChIKeyARDLVNFNRDXNQL-UHFFFAOYSA-N
XLogP4.15
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 169058737
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
CID 170211535
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 169058990
8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide
CID 169058729
N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide
CID 169059055
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide
CID 169058772
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169059070
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169058906
3-amino-4-chloro-N-[1-(2-fluorophenyl)ethyl]-N-methylbenzamide
CID 60939530
N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide
CID 169058736
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
CID 154929546
3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 150108561

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide (CID 169058791) is 4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide is CC(c1c[nH]c(=O)c2ccccc12)N(C)C(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide?
The InChIKey is ARDLVNFNRDXNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2/c1-11(15-10-22-18(24)14-6-4-3-5-13(14)15)23(2)19(25)12-7-8-16(20)17(21)9-12/h3-11H,1-2H3,(H,22,24).
What are the key properties of 4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide?
4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide has a molecular weight of 358.80 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide is sourced from PubChem (CID 169058791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).