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

C30H26FN3O2 — CID 2036361

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

6-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 2036361) has the molecular formula C30H26FN3O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• PubChem CID: 2036361
• Molecular Formula: C30H26FN3O2
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.20
• IUPAC Name: 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• SMILES: COc1ccc(-c2cn3c(C(=O)Nc4ccccc4)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1
• InChI: InChI=1S/C30H26FN3O2/c1-36-24-16-12-20(13-17-24)26-19-34-28(29(35)32-23-7-3-2-4-8-23)27(21-10-14-22(31)15-11-21)25-9-5-6-18-33(26)30(25)34/h2-4,7-8,10-17,19H,5-6,9,18H2,1H3,(H,32,35)
• InChIKey: OVACAABVYYYABL-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 47.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 2036361) is 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

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

The canonical SMILES for 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is COc1ccc(-c2cn3c(C(=O)Nc4ccccc4)c(-c4ccc(F)cc4)c4c3n2CCCC4)cc1.

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

The InChIKey is OVACAABVYYYABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O2/c1-36-24-16-12-20(13-17-24)26-19-34-28(29(35)32-23-7-3-2-4-8-23)27(21-10-14-22(31)15-11-21)25-9-5-6-18-33(26)30(25)34/h2-4,7-8,10-17,19H,5-6,9,18H2,1H3,(H,32,35).

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

6-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 2036361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).