1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone

C25H22Cl2N2O — CID 2010607

About 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone

1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone (PubChem CID 2010607) has the molecular formula C25H22Cl2N2O and a molecular weight of 437.37 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
• PubChem CID: 2010607
• Molecular Formula: C25H22Cl2N2O
• Molecular Weight: 437.37 g/mol
• Exact Mass: 436.11
• IUPAC Name: 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
• SMILES: CC(=O)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2
• InChI: InChI=1S/C25H22Cl2N2O/c1-15-6-8-17(9-7-15)23-19-5-3-4-12-28-22(18-10-11-20(26)21(27)13-18)14-29(25(19)28)24(23)16(2)30/h6-11,13-14H,3-5,12H2,1-2H3
• InChIKey: MBZJZARCNWMRRR-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 26.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.37
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?

The IUPAC name of 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone (CID 2010607) is 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone.

What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?

The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone is CC(=O)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2.

What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?

The InChIKey is MBZJZARCNWMRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O/c1-15-6-8-17(9-7-15)23-19-5-3-4-12-28-22(18-10-11-20(26)21(27)13-18)14-29(25(19)28)24(23)16(2)30/h6-11,13-14H,3-5,12H2,1-2H3.

What are the key properties of 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?

1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone has a molecular weight of 437.37 g/mol, XLogP of 7.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone is sourced from PubChem (CID 2010607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).