10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C23H18ClFN2O4 — CID 4860350

About 10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 4860350) has the molecular formula C23H18ClFN2O4 and a molecular weight of 440.86 g/mol. Its IUPAC name is 10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

• Compound Name: 10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 4860350
• Molecular Formula: C23H18ClFN2O4
• Molecular Weight: 440.86 g/mol
• Exact Mass: 440.09
• IUPAC Name: 10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• SMILES: COc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C42)cc1
• InChI: InChI=1S/C23H18ClFN2O4/c1-30-12-5-2-10(3-6-12)20-19-13-9-14(21(19)31-26-20)18-17(13)22(28)27(23(18)29)11-4-7-16(25)15(24)8-11/h2-8,13-14,17-19,21H,9H2,1H3
• InChIKey: PKQWJFJVDRJZMI-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.86
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The IUPAC name of 10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 4860350) is 10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

What is the SMILES notation for 10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The canonical SMILES for 10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is COc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C42)cc1.

What is the InChIKey of 10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The InChIKey is PKQWJFJVDRJZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O4/c1-30-12-5-2-10(3-6-12)20-19-13-9-14(21(19)31-26-20)18-17(13)22(28)27(23(18)29)11-4-7-16(25)15(24)8-11/h2-8,13-14,17-19,21H,9H2,1H3.

What are the key properties of 10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 440.86 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 4860350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).