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

C29H24FN3O2 — CID 90197285

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

(2E)-2-[8-[(2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 90197285) has the molecular formula C29H24FN3O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is (2E)-2-[8-[(2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

• Compound Name: (2E)-2-[8-[(2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• PubChem CID: 90197285
• Molecular Formula: C29H24FN3O2
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.19
• IUPAC Name: (2E)-2-[8-[(2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• SMILES: COc1cccn2c(Cc3ccc4c(c3)COc3cc(F)ccc3/C4=C(\C)C#N)c(C3CC3)nc12
• InChI: InChI=1S/C29H24FN3O2/c1-17(15-31)27-22-9-5-18(12-20(22)16-35-26-14-21(30)8-10-23(26)27)13-24-28(19-6-7-19)32-29-25(34-2)4-3-11-33(24)29/h3-5,8-12,14,19H,6-7,13,16H2,1-2H3/b27-17+
• InChIKey: SQBOXJMQSZWKCR-WPWMEQJKSA-N
• XLogP: 6.19
• TPSA: 59.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	6.19
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 (2E)-2-[8-[(2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The IUPAC name of (2E)-2-[8-[(2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 90197285) is (2E)-2-[8-[(2-cyclopropyl-8-methoxyimidazo[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-[(2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The canonical SMILES for (2E)-2-[8-[(2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is COc1cccn2c(Cc3ccc4c(c3)COc3cc(F)ccc3/C4=C(\C)C#N)c(C3CC3)nc12.

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

The InChIKey is SQBOXJMQSZWKCR-WPWMEQJKSA-N. The full InChI is InChI=1S/C29H24FN3O2/c1-17(15-31)27-22-9-5-18(12-20(22)16-35-26-14-21(30)8-10-23(26)27)13-24-28(19-6-7-19)32-29-25(34-2)4-3-11-33(24)29/h3-5,8-12,14,19H,6-7,13,16H2,1-2H3/b27-17+.

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

(2E)-2-[8-[(2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 465.53 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[8-[(2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 90197285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).