2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine

C23H22FN3O — CID 153464418

About 2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine

2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464418) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 153464418
• Molecular Formula: C23H22FN3O
• Molecular Weight: 375.45 g/mol
• Exact Mass: 375.17
• IUPAC Name: 2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3nc(F)ccc32)c1N1c2ccccc2N(C(C)C)[C@@H]1C
• InChI: InChI=1S/C23H22FN3O/c1-13(2)26-15(4)27(19-8-6-5-7-18(19)26)21-14(3)9-10-16-17-11-12-20(24)25-23(17)28-22(16)21/h5-13,15H,1-4H3/t15-/m0/s1
• InChIKey: OTUCCJFXVICVLN-HNNXBMFYSA-N
• XLogP: 6.14
• TPSA: 32.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.45
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine (CID 153464418) is 2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)ccc32)c1N1c2ccccc2N(C(C)C)[C@@H]1C.

What is the InChIKey of 2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is OTUCCJFXVICVLN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-13(2)26-15(4)27(19-8-6-5-7-18(19)26)21-14(3)9-10-16-17-11-12-20(24)25-23(17)28-22(16)21/h5-13,15H,1-4H3/t15-/m0/s1.

What are the key properties of 2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine?

2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 375.45 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).