N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide

C23H16ClFN2O — CID 70933765

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1)c1ccc(Cl)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C23H16ClFN2O/c1-27(23(28)16-6-8-17(25)9-7-16)18-10-11-21(24)20(14-18)22-19-5-3-2-4-15(19)12-13-26-22/h2-14H,1H3
InChIKeyDWOWUVGOJNKHRO-UHFFFAOYSA-N
MW390.85 g/mol
LogP5.97
Rot. Bonds3

About N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide

N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide (PubChem CID 70933765) has the molecular formula C23H16ClFN2O and a molecular weight of 390.85 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide
PubChem CID70933765
Molecular FormulaC23H16ClFN2O
Molecular Weight390.85 g/mol
Exact Mass390.09
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1)c1ccc(Cl)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C23H16ClFN2O/c1-27(23(28)16-6-8-17(25)9-7-16)18-10-11-21(24)20(14-18)22-19-5-3-2-4-15(19)12-13-26-22/h2-14H,1H3
InChIKeyDWOWUVGOJNKHRO-UHFFFAOYSA-N
XLogP5.97
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.85
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide (CID 70933765) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)cc1)c1ccc(Cl)c(-c2nccc3ccccc23)c1.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide?
The InChIKey is DWOWUVGOJNKHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O/c1-27(23(28)16-6-8-17(25)9-7-16)18-10-11-21(24)20(14-18)22-19-5-3-2-4-15(19)12-13-26-22/h2-14H,1H3.
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide has a molecular weight of 390.85 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 70933765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).