(11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C28H19FI2N2O2S — CID 124602646

About (11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124602646) has the molecular formula C28H19FI2N2O2S and a molecular weight of 720.35 g/mol. Its IUPAC name is (11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124602646
• Molecular Formula: C28H19FI2N2O2S
• Molecular Weight: 720.35 g/mol
• Exact Mass: 719.92
• IUPAC Name: (11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1I
• InChI: InChI=1S/C28H19FI2N2O2S/c1-35-26-21(30)12-15(13-22(26)31)14-23-27(34)33-25(17-6-9-18(29)10-7-17)20-11-8-16-4-2-3-5-19(16)24(20)32-28(33)36-23/h2-7,9-10,12-14,25H,8,11H2,1H3/b23-14+/t25-/m0/s1
• InChIKey: GQPFCHRKVJUNEJ-ZDGAQAAHSA-N
• XLogP: 5.68
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.35
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124602646) is (11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1I.

What is the InChIKey of (11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is GQPFCHRKVJUNEJ-ZDGAQAAHSA-N. The full InChI is InChI=1S/C28H19FI2N2O2S/c1-35-26-21(30)12-15(13-22(26)31)14-23-27(34)33-25(17-6-9-18(29)10-7-17)20-11-8-16-4-2-3-5-19(16)24(20)32-28(33)36-23/h2-7,9-10,12-14,25H,8,11H2,1H3/b23-14+/t25-/m0/s1.

What are the key properties of (11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 720.35 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 124602646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).