(2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile

C26H22N4O — CID 69015049

About (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile

(2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile (PubChem CID 69015049) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile
• PubChem CID: 69015049
• Molecular Formula: C26H22N4O
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.18
• IUPAC Name: (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile
• SMILES: CCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C\C#N
• InChI: InChI=1S/C26H22N4O/c1-3-24-29-25-17(2)11-13-28-26(25)30(24)15-18-8-9-20-19(14-18)16-31-23-7-5-4-6-22(23)21(20)10-12-27/h4-11,13-14H,3,15-16H2,1-2H3/b21-10-
• InChIKey: BJCJURRDXKXFET-FBHDLOMBSA-N
• XLogP: 5.20
• TPSA: 63.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	5.20
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-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile?

The IUPAC name of (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile (CID 69015049) is (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile.

What is the SMILES notation for (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile?

The canonical SMILES for (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile is CCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C\C#N.

What is the InChIKey of (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile?

The InChIKey is BJCJURRDXKXFET-FBHDLOMBSA-N. The full InChI is InChI=1S/C26H22N4O/c1-3-24-29-25-17(2)11-13-28-26(25)30(24)15-18-8-9-20-19(14-18)16-31-23-7-5-4-6-22(23)21(20)10-12-27/h4-11,13-14H,3,15-16H2,1-2H3/b21-10-.

What are the key properties of (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile?

(2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile has a molecular weight of 406.49 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[8-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetonitrile is sourced from PubChem (CID 69015049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).