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

C24H17F2N7O2 — CID 59726896

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

9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-ethyl-2-(6-isocyanobenzimidazol-1-yl)purin-8-one (PubChem CID 59726896) has the molecular formula C24H17F2N7O2 and a molecular weight of 473.44 g/mol. Its IUPAC name is 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-ethyl-2-(6-isocyanobenzimidazol-1-yl)purin-8-one.

Molecular Properties

• Compound Name: 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-ethyl-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
• PubChem CID: 59726896
• Molecular Formula: C24H17F2N7O2
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.14
• IUPAC Name: 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-ethyl-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
• SMILES: [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)cc(F)cc53)c(=O)n4CC)c2c1
• InChI: InChI=1S/C24H17F2N7O2/c1-3-31-20-11-28-23(32-12-29-17-5-4-14(27-2)10-19(17)32)30-22(20)33(24(31)34)18-6-7-35-21-15(18)8-13(25)9-16(21)26/h4-5,8-12,18H,3,6-7H2,1H3
• InChIKey: YUHHJOQCCHXMDK-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 84.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	4.15
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)-7-ethyl-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?

The IUPAC name of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-ethyl-2-(6-isocyanobenzimidazol-1-yl)purin-8-one (CID 59726896) is 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-ethyl-2-(6-isocyanobenzimidazol-1-yl)purin-8-one.

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

The canonical SMILES for 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-ethyl-2-(6-isocyanobenzimidazol-1-yl)purin-8-one is [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)cc(F)cc53)c(=O)n4CC)c2c1.

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

The InChIKey is YUHHJOQCCHXMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N7O2/c1-3-31-20-11-28-23(32-12-29-17-5-4-14(27-2)10-19(17)32)30-22(20)33(24(31)34)18-6-7-35-21-15(18)8-13(25)9-16(21)26/h4-5,8-12,18H,3,6-7H2,1H3.

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

9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-ethyl-2-(6-isocyanobenzimidazol-1-yl)purin-8-one has a molecular weight of 473.44 g/mol, XLogP of 4.15, 3 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)-7-ethyl-2-(6-isocyanobenzimidazol-1-yl)purin-8-one is sourced from PubChem (CID 59726896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).