N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide

C23H16BrClN2O2 — CID 4139894

IUPACN-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C23H16BrClN2O2/c1-14-12-15(24)6-11-21(14)26-22(28)20-13-27(17-9-7-16(25)8-10-17)23(29)19-5-3-2-4-18(19)20/h2-13H,1H3,(H,26,28)
InChIKeyNWBAXZAVQWFQIH-UHFFFAOYSA-N
MW467.75 g/mol
LogP5.97
Rot. Bonds3

About N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide

N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 4139894) has the molecular formula C23H16BrClN2O2 and a molecular weight of 467.75 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID4139894
Molecular FormulaC23H16BrClN2O2
Molecular Weight467.75 g/mol
Exact Mass466.01
IUPAC NameN-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C23H16BrClN2O2/c1-14-12-15(24)6-11-21(14)26-22(28)20-13-27(17-9-7-16(25)8-10-17)23(29)19-5-3-2-4-18(19)20/h2-13H,1H3,(H,26,28)
InChIKeyNWBAXZAVQWFQIH-UHFFFAOYSA-N
XLogP5.97
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.75
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide (CID 4139894) is N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide is Cc1cc(Br)ccc1NC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is NWBAXZAVQWFQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClN2O2/c1-14-12-15(24)6-11-21(14)26-22(28)20-13-27(17-9-7-16(25)8-10-17)23(29)19-5-3-2-4-18(19)20/h2-13H,1H3,(H,26,28).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide?
N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 467.75 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 4139894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).