(11S,14E)-14-[(3-bromo-4-prop-2-enoxyphenyl)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

C30H22BrFN2O2S — CID 124530844

About (11S,14E)-14-[(3-bromo-4-prop-2-enoxyphenyl)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-bromo-4-prop-2-enoxyphenyl)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 124530844) has the molecular formula C30H22BrFN2O2S and a molecular weight of 573.49 g/mol. Its IUPAC name is (11S,14E)-14-[(3-bromo-4-prop-2-enoxyphenyl)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-bromo-4-prop-2-enoxyphenyl)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: 124530844
• Molecular Formula: C30H22BrFN2O2S
• Molecular Weight: 573.49 g/mol
• Exact Mass: 572.06
• IUPAC Name: (11S,14E)-14-[(3-bromo-4-prop-2-enoxyphenyl)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: C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1Br
• InChI: InChI=1S/C30H22BrFN2O2S/c1-2-15-36-25-14-7-18(16-24(25)31)17-26-29(35)34-28(20-8-11-21(32)12-9-20)23-13-10-19-5-3-4-6-22(19)27(23)33-30(34)37-26/h2-9,11-12,14,16-17,28H,1,10,13,15H2/b26-17+/t28-/m0/s1
• InChIKey: VEDIEXJORRNLMB-RGFRMHDHSA-N
• XLogP: 5.79
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.49
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-14-[(3-bromo-4-prop-2-enoxyphenyl)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-bromo-4-prop-2-enoxyphenyl)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 124530844) is (11S,14E)-14-[(3-bromo-4-prop-2-enoxyphenyl)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-bromo-4-prop-2-enoxyphenyl)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-bromo-4-prop-2-enoxyphenyl)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 C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1Br.

What is the InChIKey of (11S,14E)-14-[(3-bromo-4-prop-2-enoxyphenyl)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 VEDIEXJORRNLMB-RGFRMHDHSA-N. The full InChI is InChI=1S/C30H22BrFN2O2S/c1-2-15-36-25-14-7-18(16-24(25)31)17-26-29(35)34-28(20-8-11-21(32)12-9-20)23-13-10-19-5-3-4-6-22(19)27(23)33-30(34)37-26/h2-9,11-12,14,16-17,28H,1,10,13,15H2/b26-17+/t28-/m0/s1.

What are the key properties of (11S,14E)-14-[(3-bromo-4-prop-2-enoxyphenyl)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-bromo-4-prop-2-enoxyphenyl)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 573.49 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-14-[(3-bromo-4-prop-2-enoxyphenyl)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 124530844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).