11-fluoro-5,15-diiodo-12-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C14H13FI2N4O2 — CID 167105076

About 11-fluoro-5,15-diiodo-12-methyl-9-oxa-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-12-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 167105076) has the molecular formula C14H13FI2N4O2 and a molecular weight of 542.09 g/mol. Its IUPAC name is 11-fluoro-5,15-diiodo-12-methyl-9-oxa-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-12-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• PubChem CID: 167105076
• Molecular Formula: C14H13FI2N4O2
• Molecular Weight: 542.09 g/mol
• Exact Mass: 541.91
• IUPAC Name: 11-fluoro-5,15-diiodo-12-methyl-9-oxa-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)N2CCN(I)CC2COc3c1F
• InChI: InChI=1S/C14H13FI2N4O2/c1-7-4-9-10-12(11(7)15)23-6-8-5-19(16)2-3-20(8)13(10)18-14(22)21(9)17/h4,8H,2-3,5-6H2,1H3
• InChIKey: GVQJNMPDORHTBH-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.09
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-12-methyl-9-oxa-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-12-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 167105076) is 11-fluoro-5,15-diiodo-12-methyl-9-oxa-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-12-methyl-9-oxa-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-12-methyl-9-oxa-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)N2CCN(I)CC2COc3c1F.

What is the InChIKey of 11-fluoro-5,15-diiodo-12-methyl-9-oxa-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 GVQJNMPDORHTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FI2N4O2/c1-7-4-9-10-12(11(7)15)23-6-8-5-19(16)2-3-20(8)13(10)18-14(22)21(9)17/h4,8H,2-3,5-6H2,1H3.

What are the key properties of 11-fluoro-5,15-diiodo-12-methyl-9-oxa-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-12-methyl-9-oxa-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 542.09 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-fluoro-5,15-diiodo-12-methyl-9-oxa-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 167105076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).