10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C29H21FN6O3 — CID 46917786

About 10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 46917786) has the molecular formula C29H21FN6O3 and a molecular weight of 520.52 g/mol. Its IUPAC name is 10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

• Compound Name: 10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 46917786
• Molecular Formula: C29H21FN6O3
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.17
• IUPAC Name: 10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• SMILES: O=C1C2C3OC(C2C(=O)N1c1ccc(F)cc1)C1C3C(c2cnn(-c3ccccc3)n2)=NN1c1ccccc1
• InChI: InChI=1S/C29H21FN6O3/c30-16-11-13-17(14-12-16)34-28(37)21-22(29(34)38)27-25-23(26(21)39-27)24(33-35(25)18-7-3-1-4-8-18)20-15-31-36(32-20)19-9-5-2-6-10-19/h1-15,21-23,25-27H
• InChIKey: QLTVBDUZHFBREL-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 92.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The IUPAC name of 10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 46917786) is 10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

What is the SMILES notation for 10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The canonical SMILES for 10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is O=C1C2C3OC(C2C(=O)N1c1ccc(F)cc1)C1C3C(c2cnn(-c3ccccc3)n2)=NN1c1ccccc1.

What is the InChIKey of 10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The InChIKey is QLTVBDUZHFBREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN6O3/c30-16-11-13-17(14-12-16)34-28(37)21-22(29(34)38)27-25-23(26(21)39-27)24(33-35(25)18-7-3-1-4-8-18)20-15-31-36(32-20)19-9-5-2-6-10-19/h1-15,21-23,25-27H.

What are the key properties of 10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 520.52 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-fluorophenyl)-3-phenyl-5-(2-phenyltriazol-4-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 46917786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).