6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

C30H25BrClN3O2 — CID 2066157

About 6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 2066157) has the molecular formula C30H25BrClN3O2 and a molecular weight of 574.91 g/mol. Its IUPAC name is 6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• PubChem CID: 2066157
• Molecular Formula: C30H25BrClN3O2
• Molecular Weight: 574.91 g/mol
• Exact Mass: 573.08
• IUPAC Name: 6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• SMILES: COc1ccc(-c2cn3c(C(=O)Nc4cccc(Cl)c4)c(-c4ccc(Br)cc4)c4c3n2CCCC4)cc1
• InChI: InChI=1S/C30H25BrClN3O2/c1-37-24-14-10-19(11-15-24)26-18-35-28(29(36)33-23-6-4-5-22(32)17-23)27(20-8-12-21(31)13-9-20)25-7-2-3-16-34(26)30(25)35/h4-6,8-15,17-18H,2-3,7,16H2,1H3,(H,33,36)
• InChIKey: MGMIFXJKOCSQFO-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 47.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.91
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

The IUPAC name of 6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 2066157) is 6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

What is the SMILES notation for 6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

The canonical SMILES for 6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is COc1ccc(-c2cn3c(C(=O)Nc4cccc(Cl)c4)c(-c4ccc(Br)cc4)c4c3n2CCCC4)cc1.

What is the InChIKey of 6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

The InChIKey is MGMIFXJKOCSQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrClN3O2/c1-37-24-14-10-19(11-15-24)26-18-35-28(29(36)33-23-6-4-5-22(32)17-23)27(20-8-12-21(31)13-9-20)25-7-2-3-16-34(26)30(25)35/h4-6,8-15,17-18H,2-3,7,16H2,1H3,(H,33,36).

What are the key properties of 6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 574.91 g/mol, XLogP of 8.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 2066157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).