[2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium

C38H32FN3O2P+ — CID 45126792

About [2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium

[2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium (PubChem CID 45126792) has the molecular formula C38H32FN3O2P+ and a molecular weight of 612.67 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium
• PubChem CID: 45126792
• Molecular Formula: C38H32FN3O2P+
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.22
• IUPAC Name: [2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium
• SMILES: O=c1cccc2n1C[C@@H]1C[C@@H]2CN(c2oc(-c3ccc(F)cc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1
• InChI: InChI=1S/C38H32FN3O2P/c39-30-21-19-28(20-22-30)36-40-37(38(44-36)41-24-27-23-29(26-41)34-17-10-18-35(43)42(34)25-27)45(31-11-4-1-5-12-31,32-13-6-2-7-14-32)33-15-8-3-9-16-33/h1-22,27,29H,23-26H2/q+1/t27-,29-/m1/s1
• InChIKey: YTMMESVXEUOSRF-XRKRLSELSA-N
• XLogP: 5.89
• TPSA: 51.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium?

The IUPAC name of [2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium (CID 45126792) is [2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium.

What is the SMILES notation for [2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium?

The canonical SMILES for [2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium is O=c1cccc2n1C[C@@H]1C[C@@H]2CN(c2oc(-c3ccc(F)cc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1.

What is the InChIKey of [2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium?

The InChIKey is YTMMESVXEUOSRF-XRKRLSELSA-N. The full InChI is InChI=1S/C38H32FN3O2P/c39-30-21-19-28(20-22-30)36-40-37(38(44-36)41-24-27-23-29(26-41)34-17-10-18-35(43)42(34)25-27)45(31-11-4-1-5-12-31,32-13-6-2-7-14-32)33-15-8-3-9-16-33/h1-22,27,29H,23-26H2/q+1/t27-,29-/m1/s1.

What are the key properties of [2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium?

[2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium has a molecular weight of 612.67 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium is sourced from PubChem (CID 45126792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).