1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea

C25H23BrClN3O3 — CID 5077714

About 1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea

1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea (PubChem CID 5077714) has the molecular formula C25H23BrClN3O3 and a molecular weight of 528.83 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea
• PubChem CID: 5077714
• Molecular Formula: C25H23BrClN3O3
• Molecular Weight: 528.83 g/mol
• Exact Mass: 527.06
• IUPAC Name: 1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea
• SMILES: COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Br)cc3Cl)cc1)=NCC2
• InChI: InChI=1S/C25H23BrClN3O3/c1-32-23-12-16-9-10-28-22(19(16)14-24(23)33-2)11-15-3-6-18(7-4-15)29-25(31)30-21-8-5-17(26)13-20(21)27/h3-8,12-14H,9-11H2,1-2H3,(H2,29,30,31)
• InChIKey: WCKQYZOJVQEFMQ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.83
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea?

The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea (CID 5077714) is 1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea?

The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea is COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Br)cc3Cl)cc1)=NCC2.

What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea?

The InChIKey is WCKQYZOJVQEFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN3O3/c1-32-23-12-16-9-10-28-22(19(16)14-24(23)33-2)11-15-3-6-18(7-4-15)29-25(31)30-21-8-5-17(26)13-20(21)27/h3-8,12-14H,9-11H2,1-2H3,(H2,29,30,31).

What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea?

1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea has a molecular weight of 528.83 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 5077714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).