(2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C28H24FN3O3 — CID 90197655

About (2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

(2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 90197655) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is (2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

• Compound Name: (2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• PubChem CID: 90197655
• Molecular Formula: C28H24FN3O3
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.18
• IUPAC Name: (2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• SMILES: COCc1ccc(OC)c2ncn(Cc3ccc4c(c3)COc3cc(F)ccc3/C4=C(/C)C#N)c12
• InChI: InChI=1S/C28H24FN3O3/c1-17(12-30)26-22-7-4-18(10-20(22)15-35-25-11-21(29)6-8-23(25)26)13-32-16-31-27-24(34-3)9-5-19(14-33-2)28(27)32/h4-11,16H,13-15H2,1-3H3/b26-17-
• InChIKey: PUKYIKFDUIYYLV-ONUIUJJFSA-N
• XLogP: 5.62
• TPSA: 69.30 Ų
• 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	5.62
H-Bond Donors ≤ 5	0
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 (2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The IUPAC name of (2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 90197655) is (2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

What is the SMILES notation for (2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The canonical SMILES for (2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is COCc1ccc(OC)c2ncn(Cc3ccc4c(c3)COc3cc(F)ccc3/C4=C(/C)C#N)c12.

What is the InChIKey of (2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The InChIKey is PUKYIKFDUIYYLV-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-17(12-30)26-22-7-4-18(10-20(22)15-35-25-11-21(29)6-8-23(25)26)13-32-16-31-27-24(34-3)9-5-19(14-33-2)28(27)32/h4-11,16H,13-15H2,1-3H3/b26-17-.

What are the key properties of (2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

(2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 469.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[3-fluoro-8-[[4-methoxy-7-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 90197655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).