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

C30H24ClFN2O5 — CID 4891219

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

10-(3-chloro-4-fluorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 4891219) has the molecular formula C30H24ClFN2O5 and a molecular weight of 546.98 g/mol. Its IUPAC name is 10-(3-chloro-4-fluorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-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-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 4891219
• Molecular Formula: C30H24ClFN2O5
• Molecular Weight: 546.98 g/mol
• Exact Mass: 546.14
• IUPAC Name: 10-(3-chloro-4-fluorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• SMILES: COc1cc(C2=NOC3C4CC(C23)C2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C42)ccc1OCc1ccccc1
• InChI: InChI=1S/C30H24ClFN2O5/c1-37-23-11-16(7-10-22(23)38-14-15-5-3-2-4-6-15)27-26-18-13-19(28(26)39-33-27)25-24(18)29(35)34(30(25)36)17-8-9-21(32)20(31)12-17/h2-12,18-19,24-26,28H,13-14H2,1H3
• InChIKey: MXCJZYGDZRCJJF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.98
LogP ≤ 5	5.24
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 10-(3-chloro-4-fluorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-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-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 4891219) is 10-(3-chloro-4-fluorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-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-(3-methoxy-4-phenylmethoxyphenyl)-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-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is COc1cc(C2=NOC3C4CC(C23)C2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C42)ccc1OCc1ccccc1.

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

The InChIKey is MXCJZYGDZRCJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN2O5/c1-37-23-11-16(7-10-22(23)38-14-15-5-3-2-4-6-15)27-26-18-13-19(28(26)39-33-27)25-24(18)29(35)34(30(25)36)17-8-9-21(32)20(31)12-17/h2-12,18-19,24-26,28H,13-14H2,1H3.

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

10-(3-chloro-4-fluorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 546.98 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-chloro-4-fluorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 4891219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).