N-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide

C24H19BrN2O3 — CID 22549789

IUPACN-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cccc(-n2cc(C(=O)N(C)c3ccc(Br)cc3)c3ccccc3c2=O)c1
InChIInChI=1S/C24H19BrN2O3/c1-26(17-12-10-16(25)11-13-17)23(28)22-15-27(18-6-5-7-19(14-18)30-2)24(29)21-9-4-3-8-20(21)22/h3-15H,1-2H3
InChIKeyJSGDPLOOHLHMIX-UHFFFAOYSA-N
MW463.33 g/mol
LogP5.04
Rot. Bonds4

About N-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide

N-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 22549789) has the molecular formula C24H19BrN2O3 and a molecular weight of 463.33 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID22549789
Molecular FormulaC24H19BrN2O3
Molecular Weight463.33 g/mol
Exact Mass462.06
IUPAC NameN-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cccc(-n2cc(C(=O)N(C)c3ccc(Br)cc3)c3ccccc3c2=O)c1
InChIInChI=1S/C24H19BrN2O3/c1-26(17-12-10-16(25)11-13-17)23(28)22-15-27(18-6-5-7-19(14-18)30-2)24(29)21-9-4-3-8-20(21)22/h3-15H,1-2H3
InChIKeyJSGDPLOOHLHMIX-UHFFFAOYSA-N
XLogP5.04
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide (CID 22549789) is N-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide is COc1cccc(-n2cc(C(=O)N(C)c3ccc(Br)cc3)c3ccccc3c2=O)c1.
What is the InChIKey of N-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is JSGDPLOOHLHMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O3/c1-26(17-12-10-16(25)11-13-17)23(28)22-15-27(18-6-5-7-19(14-18)30-2)24(29)21-9-4-3-8-20(21)22/h3-15H,1-2H3.
What are the key properties of N-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide?
N-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 463.33 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 22549789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).