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

C28H23ClFN3O — CID 90197149

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

(2Z)-2-[8-[(8-chloro-2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 90197149) has the molecular formula C28H23ClFN3O and a molecular weight of 471.96 g/mol. Its IUPAC name is (2Z)-2-[8-[(8-chloro-2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

• Compound Name: (2Z)-2-[8-[(8-chloro-2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• PubChem CID: 90197149
• Molecular Formula: C28H23ClFN3O
• Molecular Weight: 471.96 g/mol
• Exact Mass: 471.15
• IUPAC Name: (2Z)-2-[8-[(8-chloro-2-propan-2-ylimidazo[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(C)C)nc4c(Cl)cccn34)cc2COc2cc(F)ccc21
• InChI: InChI=1S/C28H23ClFN3O/c1-16(2)27-24(33-10-4-5-23(29)28(33)32-27)12-18-6-8-21-19(11-18)15-34-25-13-20(30)7-9-22(25)26(21)17(3)14-31/h4-11,13,16H,12,15H2,1-3H3/b26-17-
• InChIKey: VOELOOUQWGKJIQ-ONUIUJJFSA-N
• XLogP: 7.08
• TPSA: 50.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.96
LogP ≤ 5	7.08
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 (2Z)-2-[8-[(8-chloro-2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The IUPAC name of (2Z)-2-[8-[(8-chloro-2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 90197149) is (2Z)-2-[8-[(8-chloro-2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

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

The canonical SMILES for (2Z)-2-[8-[(8-chloro-2-propan-2-ylimidazo[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(C)C)nc4c(Cl)cccn34)cc2COc2cc(F)ccc21.

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

The InChIKey is VOELOOUQWGKJIQ-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H23ClFN3O/c1-16(2)27-24(33-10-4-5-23(29)28(33)32-27)12-18-6-8-21-19(11-18)15-34-25-13-20(30)7-9-22(25)26(21)17(3)14-31/h4-11,13,16H,12,15H2,1-3H3/b26-17-.

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

(2Z)-2-[8-[(8-chloro-2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 471.96 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[8-[(8-chloro-2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 90197149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).