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

C24H22FN7O3 — CID 142565156

About 2-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-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-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-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 142565156) has the molecular formula C24H22FN7O3 and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-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-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-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: 142565156
• Molecular Formula: C24H22FN7O3
• Molecular Weight: 475.48 g/mol
• Exact Mass: 475.18
• IUPAC Name: 2-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-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: CC(C)N1Cc2c(n(CC(=O)Nc3ccc(F)cn3)c3cc(Cc4ccccn4)nn3c2=O)C1=O
• InChI: InChI=1S/C24H22FN7O3/c1-14(2)30-12-18-22(24(30)35)31(13-20(33)28-19-7-6-15(25)11-27-19)21-10-17(29-32(21)23(18)34)9-16-5-3-4-8-26-16/h3-8,10-11,14H,9,12-13H2,1-2H3,(H,27,28,33)
• InChIKey: BTXBBJWWHVTASI-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.48
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-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-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-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 142565156) is 2-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-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-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-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-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-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 CC(C)N1Cc2c(n(CC(=O)Nc3ccc(F)cn3)c3cc(Cc4ccccn4)nn3c2=O)C1=O.

What is the InChIKey of 2-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-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 BTXBBJWWHVTASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O3/c1-14(2)30-12-18-22(24(30)35)31(13-20(33)28-19-7-6-15(25)11-27-19)21-10-17(29-32(21)23(18)34)9-16-5-3-4-8-26-16/h3-8,10-11,14H,9,12-13H2,1-2H3,(H,27,28,33).

What are the key properties of 2-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-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-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-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 475.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-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 142565156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).