11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C15H15FI2N4O3S — CID 167104892

About 11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 167104892) has the molecular formula C15H15FI2N4O3S and a molecular weight of 604.18 g/mol. Its IUPAC name is 11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

• Compound Name: 11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• PubChem CID: 167104892
• Molecular Formula: C15H15FI2N4O3S
• Molecular Weight: 604.18 g/mol
• Exact Mass: 603.89
• IUPAC Name: 11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• SMILES: Cc1cc2c3c(nc(=O)n2I)N2CC(C)N(I)CC2CS(=O)(=O)c3c1F
• InChI: InChI=1S/C15H15FI2N4O3S/c1-7-3-10-11-13(12(7)16)26(24,25)6-9-5-21(17)8(2)4-20(9)14(11)19-15(23)22(10)18/h3,8-9H,4-6H2,1-2H3
• InChIKey: LUDSIKVDICCLFQ-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.18
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The IUPAC name of 11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 167104892) is 11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

What is the SMILES notation for 11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The canonical SMILES for 11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is Cc1cc2c3c(nc(=O)n2I)N2CC(C)N(I)CC2CS(=O)(=O)c3c1F.

What is the InChIKey of 11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The InChIKey is LUDSIKVDICCLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FI2N4O3S/c1-7-3-10-11-13(12(7)16)26(24,25)6-9-5-21(17)8(2)4-20(9)14(11)19-15(23)22(10)18/h3,8-9H,4-6H2,1-2H3.

What are the key properties of 11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 604.18 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 167104892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).