12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C27H26Cl2N4O2 — CID 158674433

About 12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 158674433) has the molecular formula C27H26Cl2N4O2 and a molecular weight of 509.44 g/mol. Its IUPAC name is 12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: 12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 158674433
• Molecular Formula: C27H26Cl2N4O2
• Molecular Weight: 509.44 g/mol
• Exact Mass: 508.14
• IUPAC Name: 12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: CC(C)CCc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3
• InChI: InChI=1S/C27H26Cl2N4O2/c1-17(2)8-9-19-15-30-33-24-16-31(26(34)18-10-11-22(28)23(29)14-18)13-12-21(24)27(35)32(25(19)33)20-6-4-3-5-7-20/h3-7,10-11,14-15,17H,8-9,12-13,16H2,1-2H3
• InChIKey: WECQSBBPHYWRHP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 59.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The IUPAC name of 12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 158674433) is 12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

What is the SMILES notation for 12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The canonical SMILES for 12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CC(C)CCc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.

What is the InChIKey of 12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The InChIKey is WECQSBBPHYWRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O2/c1-17(2)8-9-19-15-30-33-24-16-31(26(34)18-10-11-22(28)23(29)14-18)13-12-21(24)27(35)32(25(19)33)20-6-4-3-5-7-20/h3-7,10-11,14-15,17H,8-9,12-13,16H2,1-2H3.

What are the key properties of 12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 509.44 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 158674433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).