N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide

C26H25FN4O2 — CID 2324716

About N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide

N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide (PubChem CID 2324716) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 2324716
• Molecular Formula: C26H25FN4O2
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.20
• IUPAC Name: N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide
• SMILES: CC(=O)c1c(-c2ccccc2)c2c3n(c(CN(C(C)=O)c4ccc(F)cc4)nn13)CCCC2
• InChI: InChI=1S/C26H25FN4O2/c1-17(32)25-24(19-8-4-3-5-9-19)22-10-6-7-15-29-23(28-31(25)26(22)29)16-30(18(2)33)21-13-11-20(27)12-14-21/h3-5,8-9,11-14H,6-7,10,15-16H2,1-2H3
• InChIKey: UVVPPOIQPXFXIE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 59.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide (CID 2324716) is N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide is CC(=O)c1c(-c2ccccc2)c2c3n(c(CN(C(C)=O)c4ccc(F)cc4)nn13)CCCC2.

What is the InChIKey of N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide?

The InChIKey is UVVPPOIQPXFXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-17(32)25-24(19-8-4-3-5-9-19)22-10-6-7-15-29-23(28-31(25)26(22)29)16-30(18(2)33)21-13-11-20(27)12-14-21/h3-5,8-9,11-14H,6-7,10,15-16H2,1-2H3.

What are the key properties of N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide?

N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 444.51 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2324716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).