1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone

C31H32FN5O2S — CID 110064176

About 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone

1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 110064176) has the molecular formula C31H32FN5O2S and a molecular weight of 557.70 g/mol. Its IUPAC name is 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone
• PubChem CID: 110064176
• Molecular Formula: C31H32FN5O2S
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.23
• IUPAC Name: 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone
• SMILES: CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)Cc2csc(-c3ccccc3F)n2)Cc2ccccc21
• InChI: InChI=1S/C31H32FN5O2S/c1-23(38)37-16-8-15-35(21-25-10-6-7-14-33-25)17-18-36(20-24-9-2-5-13-29(24)37)30(39)19-26-22-40-31(34-26)27-11-3-4-12-28(27)32/h2-7,9-14,22H,8,15-21H2,1H3
• InChIKey: FFGVFOOBUWBKHV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 69.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone?

The IUPAC name of 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone (CID 110064176) is 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone.

What is the SMILES notation for 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone?

The canonical SMILES for 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone is CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)Cc2csc(-c3ccccc3F)n2)Cc2ccccc21.

What is the InChIKey of 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone?

The InChIKey is FFGVFOOBUWBKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2S/c1-23(38)37-16-8-15-35(21-25-10-6-7-14-33-25)17-18-36(20-24-9-2-5-13-29(24)37)30(39)19-26-22-40-31(34-26)27-11-3-4-12-28(27)32/h2-7,9-14,22H,8,15-21H2,1H3.

What are the key properties of 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone?

1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 557.70 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 110064176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).