(2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C26H19ClFN3O — CID 90197028

About (2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

(2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 90197028) has the molecular formula C26H19ClFN3O and a molecular weight of 443.91 g/mol. Its IUPAC name is (2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

• Compound Name: (2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• PubChem CID: 90197028
• Molecular Formula: C26H19ClFN3O
• Molecular Weight: 443.91 g/mol
• Exact Mass: 443.12
• IUPAC Name: (2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• SMILES: C/C(C#N)=C1/c2ccc(Cc3c(C)nc4c(Cl)cccn34)cc2COc2cc(F)ccc21
• InChI: InChI=1S/C26H19ClFN3O/c1-15(13-29)25-20-7-5-17(10-18(20)14-32-24-12-19(28)6-8-21(24)25)11-23-16(2)30-26-22(27)4-3-9-31(23)26/h3-10,12H,11,14H2,1-2H3/b25-15+
• InChIKey: MWSBUJBCJUADHJ-MFKUBSTISA-N
• XLogP: 6.26
• TPSA: 50.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.91
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The IUPAC name of (2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 90197028) is (2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

What is the SMILES notation for (2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The canonical SMILES for (2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is C/C(C#N)=C1/c2ccc(Cc3c(C)nc4c(Cl)cccn34)cc2COc2cc(F)ccc21.

What is the InChIKey of (2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The InChIKey is MWSBUJBCJUADHJ-MFKUBSTISA-N. The full InChI is InChI=1S/C26H19ClFN3O/c1-15(13-29)25-20-7-5-17(10-18(20)14-32-24-12-19(28)6-8-21(24)25)11-23-16(2)30-26-22(27)4-3-9-31(23)26/h3-10,12H,11,14H2,1-2H3/b25-15+.

What are the key properties of (2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

(2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 443.91 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[8-[(8-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 90197028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).