9-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one

C23H16FN7O2 — CID 59726924

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

9-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one (PubChem CID 59726924) has the molecular formula C23H16FN7O2 and a molecular weight of 441.43 g/mol. Its IUPAC name is 9-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one.

Molecular Properties

• Compound Name: 9-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one
• PubChem CID: 59726924
• Molecular Formula: C23H16FN7O2
• Molecular Weight: 441.43 g/mol
• Exact Mass: 441.13
• IUPAC Name: 9-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one
• SMILES: [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5cc(F)ccc53)c(=O)n4C)c2c1
• InChI: InChI=1S/C23H16FN7O2/c1-25-14-4-6-16-18(10-14)30(12-27-16)22-26-11-19-21(28-22)31(23(32)29(19)2)17-7-8-33-20-9-13(24)3-5-15(17)20/h3-6,9-12,17H,7-8H2,2H3/t17-/m1/s1
• InChIKey: HGNKCMSQBFTMQZ-QGZVFWFLSA-N
• XLogP: 3.53
• TPSA: 84.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.43
LogP ≤ 5	3.53
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-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one?

The IUPAC name of 9-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one (CID 59726924) is 9-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one.

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

The canonical SMILES for 9-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one is [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5cc(F)ccc53)c(=O)n4C)c2c1.

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

The InChIKey is HGNKCMSQBFTMQZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H16FN7O2/c1-25-14-4-6-16-18(10-14)30(12-27-16)22-26-11-19-21(28-22)31(23(32)29(19)2)17-7-8-33-20-9-13(24)3-5-15(17)20/h3-6,9-12,17H,7-8H2,2H3/t17-/m1/s1.

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

9-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one has a molecular weight of 441.43 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one is sourced from PubChem (CID 59726924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).