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

C28H20FIN2O2S — CID 124531236

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

(11S,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124531236) has the molecular formula C28H20FIN2O2S and a molecular weight of 594.45 g/mol. Its IUPAC name is (11S,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-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,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124531236
• Molecular Formula: C28H20FIN2O2S
• Molecular Weight: 594.45 g/mol
• Exact Mass: 594.03
• IUPAC Name: (11S,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1I
• InChI: InChI=1S/C28H20FIN2O2S/c1-34-23-13-6-16(14-22(23)30)15-24-27(33)32-26(18-7-10-19(29)11-8-18)21-12-9-17-4-2-3-5-20(17)25(21)31-28(32)35-24/h2-8,10-11,13-15,26H,9,12H2,1H3/b24-15-/t26-/m0/s1
• InChIKey: UNPRTALLXKUTSP-RISWYLRJSA-N
• XLogP: 5.07
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.45
LogP ≤ 5	5.07
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,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-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,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124531236) is (11S,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-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,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-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,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1I.

What is the InChIKey of (11S,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-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 UNPRTALLXKUTSP-RISWYLRJSA-N. The full InChI is InChI=1S/C28H20FIN2O2S/c1-34-23-13-6-16(14-22(23)30)15-24-27(33)32-26(18-7-10-19(29)11-8-18)21-12-9-17-4-2-3-5-20(17)25(21)31-28(32)35-24/h2-8,10-11,13-15,26H,9,12H2,1H3/b24-15-/t26-/m0/s1.

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

(11S,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-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 594.45 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-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 124531236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).