(2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C28H24FN3O3 — CID 86721360

About (2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

(2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 86721360) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is (2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

• Compound Name: (2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• PubChem CID: 86721360
• Molecular Formula: C28H24FN3O3
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.18
• IUPAC Name: (2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• SMILES: COCc1nc2c(CO)cccc2n1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)C#N
• InChI: InChI=1S/C28H24FN3O3/c1-17(12-30)27-22-8-6-18(10-20(22)15-35-25-11-21(29)7-9-23(25)27)13-32-24-5-3-4-19(14-33)28(24)31-26(32)16-34-2/h3-11,33H,13-16H2,1-2H3/b27-17+
• InChIKey: CEROSOPZDMXYRP-WPWMEQJKSA-N
• XLogP: 5.10
• TPSA: 80.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The IUPAC name of (2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 86721360) is (2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

What is the SMILES notation for (2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The canonical SMILES for (2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is COCc1nc2c(CO)cccc2n1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)C#N.

What is the InChIKey of (2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The InChIKey is CEROSOPZDMXYRP-WPWMEQJKSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-17(12-30)27-22-8-6-18(10-20(22)15-35-25-11-21(29)7-9-23(25)27)13-32-24-5-3-4-19(14-33)28(24)31-26(32)16-34-2/h3-11,33H,13-16H2,1-2H3/b27-17+.

What are the key properties of (2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

(2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 469.52 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 86721360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).