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

C30H25ClFN3O — CID 34638246

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

N-(2-chlorophenyl)-6-(4-fluorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 34638246) has the molecular formula C30H25ClFN3O and a molecular weight of 498.00 g/mol. Its IUPAC name is N-(2-chlorophenyl)-6-(4-fluorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-6-(4-fluorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• PubChem CID: 34638246
• Molecular Formula: C30H25ClFN3O
• Molecular Weight: 498.00 g/mol
• Exact Mass: 497.17
• IUPAC Name: N-(2-chlorophenyl)-6-(4-fluorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• SMILES: Cc1ccc(-c2cn3c(C(=O)Nc4ccccc4Cl)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1
• InChI: InChI=1S/C30H25ClFN3O/c1-19-9-11-20(12-10-19)26-18-35-28(29(36)33-25-8-3-2-7-24(25)31)27(21-13-15-22(32)16-14-21)23-6-4-5-17-34(26)30(23)35/h2-3,7-16,18H,4-6,17H2,1H3,(H,33,36)
• InChIKey: GEWPUQSZAOBBRL-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 38.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.00
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-(2-chlorophenyl)-6-(4-fluorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 34638246) is N-(2-chlorophenyl)-6-(4-fluorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

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

The canonical SMILES for N-(2-chlorophenyl)-6-(4-fluorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is Cc1ccc(-c2cn3c(C(=O)Nc4ccccc4Cl)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1.

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

The InChIKey is GEWPUQSZAOBBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN3O/c1-19-9-11-20(12-10-19)26-18-35-28(29(36)33-25-8-3-2-7-24(25)31)27(21-13-15-22(32)16-14-21)23-6-4-5-17-34(26)30(23)35/h2-3,7-16,18H,4-6,17H2,1H3,(H,33,36).

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

N-(2-chlorophenyl)-6-(4-fluorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 498.00 g/mol, XLogP of 7.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-6-(4-fluorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 34638246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).