2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide

C22H23FN6O4 — CID 142565155

About 2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide

2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide (PubChem CID 142565155) has the molecular formula C22H23FN6O4 and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide
• PubChem CID: 142565155
• Molecular Formula: C22H23FN6O4
• Molecular Weight: 454.46 g/mol
• Exact Mass: 454.18
• IUPAC Name: 2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide
• SMILES: CCc1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN(C1CCOCC1)C3=O
• InChI: InChI=1S/C22H23FN6O4/c1-2-14-9-19-28(12-18(30)25-17-4-3-13(23)10-24-17)20-16(21(31)29(19)26-14)11-27(22(20)32)15-5-7-33-8-6-15/h3-4,9-10,15H,2,5-8,11-12H2,1H3,(H,24,25,30)
• InChIKey: UMMUFBYTHMSVLX-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 110.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.46
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide?

The IUPAC name of 2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide (CID 142565155) is 2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide.

What is the SMILES notation for 2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide?

The canonical SMILES for 2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide is CCc1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN(C1CCOCC1)C3=O.

What is the InChIKey of 2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide?

The InChIKey is UMMUFBYTHMSVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4/c1-2-14-9-19-28(12-18(30)25-17-4-3-13(23)10-24-17)20-16(21(31)29(19)26-14)11-27(22(20)32)15-5-7-33-8-6-15/h3-4,9-10,15H,2,5-8,11-12H2,1H3,(H,24,25,30).

What are the key properties of 2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide?

2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide has a molecular weight of 454.46 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide is sourced from PubChem (CID 142565155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).