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

C29H22ClFN2O4 — CID 4891756

About 10-(3-chloro-4-fluorophenyl)-5-(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-(4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 4891756) has the molecular formula C29H22ClFN2O4 and a molecular weight of 516.96 g/mol. Its IUPAC name is 10-(3-chloro-4-fluorophenyl)-5-(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-(4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 4891756
• Molecular Formula: C29H22ClFN2O4
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.13
• IUPAC Name: 10-(3-chloro-4-fluorophenyl)-5-(4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• SMILES: O=C1C2C3CC(C4C(c5ccc(OCc6ccccc6)cc5)=NOC34)C2C(=O)N1c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C29H22ClFN2O4/c30-21-12-17(8-11-22(21)31)33-28(34)23-19-13-20(24(23)29(33)35)27-25(19)26(32-37-27)16-6-9-18(10-7-16)36-14-15-4-2-1-3-5-15/h1-12,19-20,23-25,27H,13-14H2
• InChIKey: GUAFPLPNDJEQIS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	5.23
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-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-(4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 4891756) is 10-(3-chloro-4-fluorophenyl)-5-(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-(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-(4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is O=C1C2C3CC(C4C(c5ccc(OCc6ccccc6)cc5)=NOC34)C2C(=O)N1c1ccc(F)c(Cl)c1.

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

The InChIKey is GUAFPLPNDJEQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN2O4/c30-21-12-17(8-11-22(21)31)33-28(34)23-19-13-20(24(23)29(33)35)27-25(19)26(32-37-27)16-6-9-18(10-7-16)36-14-15-4-2-1-3-5-15/h1-12,19-20,23-25,27H,13-14H2.

What are the key properties of 10-(3-chloro-4-fluorophenyl)-5-(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-(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 516.96 g/mol, XLogP of 5.23, 5 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-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 4891756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).