9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one

C23H15F2N7O2 — CID 59726887

About 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one

9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one (PubChem CID 59726887) has the molecular formula C23H15F2N7O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one.

Molecular Properties

• Compound Name: 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one
• PubChem CID: 59726887
• Molecular Formula: C23H15F2N7O2
• Molecular Weight: 459.42 g/mol
• Exact Mass: 459.13
• IUPAC Name: 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one
• SMILES: [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)cc(F)cc53)c(=O)n4C)c2c1
• InChI: InChI=1S/C23H15F2N7O2/c1-26-13-3-4-16-18(9-13)31(11-28-16)22-27-10-19-21(29-22)32(23(33)30(19)2)17-5-6-34-20-14(17)7-12(24)8-15(20)25/h3-4,7-11,17H,5-6H2,2H3
• InChIKey: FJGICXQMEBVHMN-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 84.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.42
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one?

The IUPAC name of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one (CID 59726887) is 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one.

What is the SMILES notation for 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one?

The canonical SMILES for 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one is [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)cc(F)cc53)c(=O)n4C)c2c1.

What is the InChIKey of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one?

The InChIKey is FJGICXQMEBVHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N7O2/c1-26-13-3-4-16-18(9-13)31(11-28-16)22-27-10-19-21(29-22)32(23(33)30(19)2)17-5-6-34-20-14(17)7-12(24)8-15(20)25/h3-4,7-11,17H,5-6H2,2H3.

What are the key properties of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one?

9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one has a molecular weight of 459.42 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one is sourced from PubChem (CID 59726887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).