4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide

C26H26FN5O6 — CID 72949043

About 4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide

4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide (PubChem CID 72949043) has the molecular formula C26H26FN5O6 and a molecular weight of 523.52 g/mol. Its IUPAC name is 4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide
• PubChem CID: 72949043
• Molecular Formula: C26H26FN5O6
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.19
• IUPAC Name: 4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide
• SMILES: COCCCn1c(-c2ccc([N+](=O)[O-])o2)nc2cc(NC(=O)c3ccc(F)cc3)c(N3CCOCC3)cc21
• InChI: InChI=1S/C26H26FN5O6/c1-36-12-2-9-31-22-16-21(30-10-13-37-14-11-30)19(29-26(33)17-3-5-18(27)6-4-17)15-20(22)28-25(31)23-7-8-24(38-23)32(34)35/h3-8,15-16H,2,9-14H2,1H3,(H,29,33)
• InChIKey: BLVLQNMJXUKOFT-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 124.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide?

The IUPAC name of 4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide (CID 72949043) is 4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide is COCCCn1c(-c2ccc([N+](=O)[O-])o2)nc2cc(NC(=O)c3ccc(F)cc3)c(N3CCOCC3)cc21.

What is the InChIKey of 4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide?

The InChIKey is BLVLQNMJXUKOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O6/c1-36-12-2-9-31-22-16-21(30-10-13-37-14-11-30)19(29-26(33)17-3-5-18(27)6-4-17)15-20(22)28-25(31)23-7-8-24(38-23)32(34)35/h3-8,15-16H,2,9-14H2,1H3,(H,29,33).

What are the key properties of 4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide?

4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide has a molecular weight of 523.52 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[1-(3-methoxypropyl)-6-morpholin-4-yl-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]benzamide is sourced from PubChem (CID 72949043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).