2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide

C22H13Cl2FN2O — CID 70933548

IUPAC2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1c(F)cccc1Cl
InChIInChI=1S/C22H13Cl2FN2O/c23-17-9-8-14(27-22(28)20-18(24)6-3-7-19(20)25)12-16(17)21-15-5-2-1-4-13(15)10-11-26-21/h1-12H,(H,27,28)
InChIKeyHSRRTVOZMNUCBP-UHFFFAOYSA-N
MW411.26 g/mol
LogP6.60
Rot. Bonds3

About 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide

2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide (PubChem CID 70933548) has the molecular formula C22H13Cl2FN2O and a molecular weight of 411.26 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide
PubChem CID70933548
Molecular FormulaC22H13Cl2FN2O
Molecular Weight411.26 g/mol
Exact Mass410.04
IUPAC Name2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1c(F)cccc1Cl
InChIInChI=1S/C22H13Cl2FN2O/c23-17-9-8-14(27-22(28)20-18(24)6-3-7-19(20)25)12-16(17)21-15-5-2-1-4-13(15)10-11-26-21/h1-12H,(H,27,28)
InChIKeyHSRRTVOZMNUCBP-UHFFFAOYSA-N
XLogP6.60
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.26
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide (CID 70933548) is 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide is O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide?
The InChIKey is HSRRTVOZMNUCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN2O/c23-17-9-8-14(27-22(28)20-18(24)6-3-7-19(20)25)12-16(17)21-15-5-2-1-4-13(15)10-11-26-21/h1-12H,(H,27,28).
What are the key properties of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide?
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide has a molecular weight of 411.26 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide is sourced from PubChem (CID 70933548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).