(2Z)-2-[8-[(7-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C27H21ClFN3O — CID 90197731

About (2Z)-2-[8-[(7-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

(2Z)-2-[8-[(7-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 90197731) has the molecular formula C27H21ClFN3O and a molecular weight of 457.94 g/mol. Its IUPAC name is (2Z)-2-[8-[(7-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

• Compound Name: (2Z)-2-[8-[(7-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• PubChem CID: 90197731
• Molecular Formula: C27H21ClFN3O
• Molecular Weight: 457.94 g/mol
• Exact Mass: 457.14
• IUPAC Name: (2Z)-2-[8-[(7-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
• SMILES: CCc1nc2cc(Cl)ccn2c1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(/C)C#N
• InChI: InChI=1S/C27H21ClFN3O/c1-3-23-24(32-9-8-19(28)12-26(32)31-23)11-17-4-6-21-18(10-17)15-33-25-13-20(29)5-7-22(25)27(21)16(2)14-30/h4-10,12-13H,3,11,15H2,1-2H3/b27-16-
• InChIKey: DKCNCNCHSGCDOJ-YUMHPJSZSA-N
• XLogP: 6.52
• TPSA: 50.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.94
LogP ≤ 5	6.52
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-[(7-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The IUPAC name of (2Z)-2-[8-[(7-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 90197731) is (2Z)-2-[8-[(7-chloro-2-ethylimidazo[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-[(7-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The canonical SMILES for (2Z)-2-[8-[(7-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is CCc1nc2cc(Cl)ccn2c1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(/C)C#N.

What is the InChIKey of (2Z)-2-[8-[(7-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

The InChIKey is DKCNCNCHSGCDOJ-YUMHPJSZSA-N. The full InChI is InChI=1S/C27H21ClFN3O/c1-3-23-24(32-9-8-19(28)12-26(32)31-23)11-17-4-6-21-18(10-17)15-33-25-13-20(29)5-7-22(25)27(21)16(2)14-30/h4-10,12-13H,3,11,15H2,1-2H3/b27-16-.

What are the key properties of (2Z)-2-[8-[(7-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?

(2Z)-2-[8-[(7-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 457.94 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[8-[(7-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 90197731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).