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

C22H24FN7O3 — CID 142564891

About 2-(2,6-dioxo-5-propan-2-yl-11-pyrrolidin-3-yl-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-pyrrolidin-3-yl-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 142564891) has the molecular formula C22H24FN7O3 and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-(2,6-dioxo-5-propan-2-yl-11-pyrrolidin-3-yl-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-pyrrolidin-3-yl-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: 142564891
• Molecular Formula: C22H24FN7O3
• Molecular Weight: 453.48 g/mol
• Exact Mass: 453.19
• IUPAC Name: 2-(2,6-dioxo-5-propan-2-yl-11-pyrrolidin-3-yl-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(C4CCNC4)nn3c2=O)C1=O
• InChI: InChI=1S/C22H24FN7O3/c1-12(2)28-10-15-20(22(28)33)29(11-18(31)26-17-4-3-14(23)9-25-17)19-7-16(13-5-6-24-8-13)27-30(19)21(15)32/h3-4,7,9,12-13,24H,5-6,8,10-11H2,1-2H3,(H,25,26,31)
• InChIKey: VVNVIQUNSNRYLG-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 113.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.48
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	2
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-pyrrolidin-3-yl-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-pyrrolidin-3-yl-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 142564891) is 2-(2,6-dioxo-5-propan-2-yl-11-pyrrolidin-3-yl-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-pyrrolidin-3-yl-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-pyrrolidin-3-yl-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(C4CCNC4)nn3c2=O)C1=O.

What is the InChIKey of 2-(2,6-dioxo-5-propan-2-yl-11-pyrrolidin-3-yl-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 VVNVIQUNSNRYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O3/c1-12(2)28-10-15-20(22(28)33)29(11-18(31)26-17-4-3-14(23)9-25-17)19-7-16(13-5-6-24-8-13)27-30(19)21(15)32/h3-4,7,9,12-13,24H,5-6,8,10-11H2,1-2H3,(H,25,26,31).

What are the key properties of 2-(2,6-dioxo-5-propan-2-yl-11-pyrrolidin-3-yl-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-pyrrolidin-3-yl-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 453.48 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 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-pyrrolidin-3-yl-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 142564891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).