11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C16H17F2I2N5O — CID 167104607

About 11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 167104607) has the molecular formula C16H17F2I2N5O and a molecular weight of 587.15 g/mol. Its IUPAC name is 11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

• Compound Name: 11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• PubChem CID: 167104607
• Molecular Formula: C16H17F2I2N5O
• Molecular Weight: 587.15 g/mol
• Exact Mass: 586.95
• IUPAC Name: 11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• SMILES: Cc1c(F)c2c3c(nc(=O)n(I)c3c1F)N1CC(C)N(I)CC1CN2C
• InChI: InChI=1S/C16H17F2I2N5O/c1-7-4-23-9(6-24(7)19)5-22(3)13-10-14(12(18)8(2)11(13)17)25(20)16(26)21-15(10)23/h7,9H,4-6H2,1-3H3
• InChIKey: QXXFLKNBNMMQGN-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 44.61 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.15
LogP ≤ 5	2.86
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 11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The IUPAC name of 11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 167104607) is 11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

What is the SMILES notation for 11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The canonical SMILES for 11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is Cc1c(F)c2c3c(nc(=O)n(I)c3c1F)N1CC(C)N(I)CC1CN2C.

What is the InChIKey of 11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The InChIKey is QXXFLKNBNMMQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2I2N5O/c1-7-4-23-9(6-24(7)19)5-22(3)13-10-14(12(18)8(2)11(13)17)25(20)16(26)21-15(10)23/h7,9H,4-6H2,1-3H3.

What are the key properties of 11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 587.15 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 167104607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).