2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile

C24H17ClFN3O4 — CID 4909823

About 2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile

2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile (PubChem CID 4909823) has the molecular formula C24H17ClFN3O4 and a molecular weight of 465.87 g/mol. Its IUPAC name is 2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile
• PubChem CID: 4909823
• Molecular Formula: C24H17ClFN3O4
• Molecular Weight: 465.87 g/mol
• Exact Mass: 465.09
• IUPAC Name: 2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile
• SMILES: N#CCOc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C42)cc1
• InChI: InChI=1S/C24H17ClFN3O4/c25-16-9-12(3-6-17(16)26)29-23(30)18-14-10-15(19(18)24(29)31)22-20(14)21(28-33-22)11-1-4-13(5-2-11)32-8-7-27/h1-6,9,14-15,18-20,22H,8,10H2
• InChIKey: PZLQLRGMDWGSHL-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 91.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.87
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile?

The IUPAC name of 2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile (CID 4909823) is 2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile?

The canonical SMILES for 2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile is N#CCOc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C42)cc1.

What is the InChIKey of 2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile?

The InChIKey is PZLQLRGMDWGSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O4/c25-16-9-12(3-6-17(16)26)29-23(30)18-14-10-15(19(18)24(29)31)22-20(14)21(28-33-22)11-1-4-13(5-2-11)32-8-7-27/h1-6,9,14-15,18-20,22H,8,10H2.

What are the key properties of 2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile?

2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile has a molecular weight of 465.87 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-(3-chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile is sourced from PubChem (CID 4909823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).