11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

C24H22F3IN4O — CID 169060311

About 11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (PubChem CID 169060311) has the molecular formula C24H22F3IN4O and a molecular weight of 566.37 g/mol. Its IUPAC name is 11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

Molecular Properties

• Compound Name: 11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
• PubChem CID: 169060311
• Molecular Formula: C24H22F3IN4O
• Molecular Weight: 566.37 g/mol
• Exact Mass: 566.08
• IUPAC Name: 11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
• SMILES: O=C1C2=C(CCN(Cc3cccc(I)c3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H22F3IN4O/c25-24(26,27)18-6-4-16(5-7-18)14-32-22(33)20-15-30(13-17-2-1-3-19(28)12-17)10-8-21(20)31-11-9-29-23(31)32/h1-7,12H,8-11,13-15H2
• InChIKey: LFBPCTLRQQGQCI-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 39.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.37
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?

The IUPAC name of 11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (CID 169060311) is 11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

What is the SMILES notation for 11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?

The canonical SMILES for 11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is O=C1C2=C(CCN(Cc3cccc(I)c3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?

The InChIKey is LFBPCTLRQQGQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3IN4O/c25-24(26,27)18-6-4-16(5-7-18)14-32-22(33)20-15-30(13-17-2-1-3-19(28)12-17)10-8-21(20)31-11-9-29-23(31)32/h1-7,12H,8-11,13-15H2.

What are the key properties of 11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?

11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one has a molecular weight of 566.37 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is sourced from PubChem (CID 169060311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).