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

C30H25F2N3O — CID 34638407

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

2,6-bis(4-fluorophenyl)-N-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 34638407) has the molecular formula C30H25F2N3O and a molecular weight of 481.55 g/mol. Its IUPAC name is 2,6-bis(4-fluorophenyl)-N-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

• Compound Name: 2,6-bis(4-fluorophenyl)-N-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• PubChem CID: 34638407
• Molecular Formula: C30H25F2N3O
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.20
• IUPAC Name: 2,6-bis(4-fluorophenyl)-N-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• SMILES: Cc1ccc(NC(=O)c2c(-c3ccc(F)cc3)c3c4n(c(-c5ccc(F)cc5)cn24)CCCC3)cc1
• InChI: InChI=1S/C30H25F2N3O/c1-19-5-15-24(16-6-19)33-29(36)28-27(21-9-13-23(32)14-10-21)25-4-2-3-17-34-26(18-35(28)30(25)34)20-7-11-22(31)12-8-20/h5-16,18H,2-4,17H2,1H3,(H,33,36)
• InChIKey: POOMICYGRLKPCP-UHFFFAOYSA-N
• XLogP: 7.25
• 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	481.55
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2,6-bis(4-fluorophenyl)-N-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 34638407) is 2,6-bis(4-fluorophenyl)-N-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

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

The canonical SMILES for 2,6-bis(4-fluorophenyl)-N-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is Cc1ccc(NC(=O)c2c(-c3ccc(F)cc3)c3c4n(c(-c5ccc(F)cc5)cn24)CCCC3)cc1.

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

The InChIKey is POOMICYGRLKPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N3O/c1-19-5-15-24(16-6-19)33-29(36)28-27(21-9-13-23(32)14-10-21)25-4-2-3-17-34-26(18-35(28)30(25)34)20-7-11-22(31)12-8-20/h5-16,18H,2-4,17H2,1H3,(H,33,36).

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

2,6-bis(4-fluorophenyl)-N-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-fluorophenyl)-N-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 34638407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).