2-[2-[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 4889401

About 2-[2-[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-[2-[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 4889401) has the molecular formula C24H17ClFN3O4 and a molecular weight of 465.87 g/mol. Its IUPAC name is 2-[2-[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-[2-[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: 4889401
• Molecular Formula: C24H17ClFN3O4
• Molecular Weight: 465.87 g/mol
• Exact Mass: 465.09
• IUPAC Name: 2-[2-[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#CCOc1ccccc1C1=NOC2C3CC(C12)C1C(=O)N(c2ccc(F)c(Cl)c2)C(=O)C31
• InChI: InChI=1S/C24H17ClFN3O4/c25-15-9-11(5-6-16(15)26)29-23(30)18-13-10-14(19(18)24(29)31)22-20(13)21(28-33-22)12-3-1-2-4-17(12)32-8-7-27/h1-6,9,13-14,18-20,22H,8,10H2
• InChIKey: MISWCEUIGXCGJL-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-[2-[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-[2-[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 4889401) is 2-[2-[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-[2-[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-[2-[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#CCOc1ccccc1C1=NOC2C3CC(C12)C1C(=O)N(c2ccc(F)c(Cl)c2)C(=O)C31.

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

What are the key properties of 2-[2-[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-[2-[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-[2-[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 4889401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).