2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide

C17H11BrClFN4O3 — CID 166480278

About 2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide

2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide (PubChem CID 166480278) has the molecular formula C17H11BrClFN4O3 and a molecular weight of 453.66 g/mol. Its IUPAC name is 2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide
• PubChem CID: 166480278
• Molecular Formula: C17H11BrClFN4O3
• Molecular Weight: 453.66 g/mol
• Exact Mass: 451.97
• IUPAC Name: 2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide
• SMILES: O=C(CN1C(=O)c2ccc(Br)c(F)c2C2(CC2)C1=O)Nc1ncc(Cl)cn1
• InChI: InChI=1S/C17H11BrClFN4O3/c18-10-2-1-9-12(13(10)20)17(3-4-17)15(27)24(14(9)26)7-11(25)23-16-21-5-8(19)6-22-16/h1-2,5-6H,3-4,7H2,(H,21,22,23,25)
• InChIKey: BPUOQBSUKNNTBX-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.66
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide?

The IUPAC name of 2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide (CID 166480278) is 2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide.

What is the SMILES notation for 2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide?

The canonical SMILES for 2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide is O=C(CN1C(=O)c2ccc(Br)c(F)c2C2(CC2)C1=O)Nc1ncc(Cl)cn1.

What is the InChIKey of 2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide?

The InChIKey is BPUOQBSUKNNTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClFN4O3/c18-10-2-1-9-12(13(10)20)17(3-4-17)15(27)24(14(9)26)7-11(25)23-16-21-5-8(19)6-22-16/h1-2,5-6H,3-4,7H2,(H,21,22,23,25).

What are the key properties of 2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide?

2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide has a molecular weight of 453.66 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide is sourced from PubChem (CID 166480278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).