2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile

C49H48ClFN6O5 — CID 166980945

About 2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile

2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile (PubChem CID 166980945) has the molecular formula C49H48ClFN6O5 and a molecular weight of 855.41 g/mol. Its IUPAC name is 2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile
• PubChem CID: 166980945
• Molecular Formula: C49H48ClFN6O5
• Molecular Weight: 855.41 g/mol
• Exact Mass: 854.34
• IUPAC Name: 2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile
• SMILES: C=CC1(N2Cc3nc(/C=C4/CC=C(CN5CCC=C(c6cc7c(cc6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ccc3C2=O)CCC(Oc2ccc(C#N)c(Cl)c2)CC1
• InChI: InChI=1S/C49H48ClFN6O5/c1-2-49(18-15-36(16-19-49)62-37-11-9-33(26-52)41(50)24-37)57-29-43-38(48(57)61)12-10-35(53-43)22-30-5-7-31(8-6-30)27-55-20-3-4-32(17-21-55)39-25-40-34(23-42(39)51)28-56(47(40)60)44-13-14-45(58)54-46(44)59/h2,4,7,9-12,22-25,36,44H,1,3,5-6,8,13-21,27-29H2,(H,54,58,59)/b30-22-
• InChIKey: OMSJBJATBOUJCT-SWKFRHMKSA-N
• XLogP: 8.08
• TPSA: 135.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.41
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile (CID 166980945) is 2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile.

What is the SMILES notation for 2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile is C=CC1(N2Cc3nc(/C=C4/CC=C(CN5CCC=C(c6cc7c(cc6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ccc3C2=O)CCC(Oc2ccc(C#N)c(Cl)c2)CC1.

What is the InChIKey of 2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile?

The InChIKey is OMSJBJATBOUJCT-SWKFRHMKSA-N. The full InChI is InChI=1S/C49H48ClFN6O5/c1-2-49(18-15-36(16-19-49)62-37-11-9-33(26-52)41(50)24-37)57-29-43-38(48(57)61)12-10-35(53-43)22-30-5-7-31(8-6-30)27-55-20-3-4-32(17-21-55)39-25-40-34(23-42(39)51)28-56(47(40)60)44-13-14-45(58)54-46(44)59/h2,4,7,9-12,22-25,36,44H,1,3,5-6,8,13-21,27-29H2,(H,54,58,59)/b30-22-.

What are the key properties of 2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile?

2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile has a molecular weight of 855.41 g/mol, XLogP of 8.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-[2-[(E)-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]-2,3,6,7-tetrahydroazepin-1-yl]methyl]cyclohex-3-en-1-ylidene]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-4-ethenylcyclohexyl]oxybenzonitrile is sourced from PubChem (CID 166980945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).