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

C28H25FN4O — CID 90197620

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

(2Z)-2-[8-[[2-[(dimethylamino)methyl]benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 90197620) has the molecular formula C28H25FN4O and a molecular weight of 452.53 g/mol. Its IUPAC name is (2Z)-2-[8-[[2-[(dimethylamino)methyl]benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

• Compound Name: (2Z)-2-[8-[[2-[(dimethylamino)methyl]benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• PubChem CID: 90197620
• Molecular Formula: C28H25FN4O
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.20
• IUPAC Name: (2Z)-2-[8-[[2-[(dimethylamino)methyl]benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• SMILES: C/C(C#N)=C1\c2ccc(Cn3c(CN(C)C)nc4ccccc43)cc2COc2cc(F)ccc21
• InChI: InChI=1S/C28H25FN4O/c1-18(14-30)28-22-10-8-19(12-20(22)17-34-26-13-21(29)9-11-23(26)28)15-33-25-7-5-4-6-24(25)31-27(33)16-32(2)3/h4-13H,15-17H2,1-3H3/b28-18-
• InChIKey: DKQRUNMNFFVCOF-VEILYXNESA-N
• XLogP: 5.52
• TPSA: 54.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-[8-[[2-[(dimethylamino)methyl]benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 90197620) is (2Z)-2-[8-[[2-[(dimethylamino)methyl]benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

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

The canonical SMILES for (2Z)-2-[8-[[2-[(dimethylamino)methyl]benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is C/C(C#N)=C1\c2ccc(Cn3c(CN(C)C)nc4ccccc43)cc2COc2cc(F)ccc21.

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

The InChIKey is DKQRUNMNFFVCOF-VEILYXNESA-N. The full InChI is InChI=1S/C28H25FN4O/c1-18(14-30)28-22-10-8-19(12-20(22)17-34-26-13-21(29)9-11-23(26)28)15-33-25-7-5-4-6-24(25)31-27(33)16-32(2)3/h4-13H,15-17H2,1-3H3/b28-18-.

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

(2Z)-2-[8-[[2-[(dimethylamino)methyl]benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 452.53 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[8-[[2-[(dimethylamino)methyl]benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 90197620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).