(11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C30H22Br2N2O2S — CID 124597791

About (11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124597791) has the molecular formula C30H22Br2N2O2S and a molecular weight of 634.39 g/mol. Its IUPAC name is (11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-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: (11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124597791
• Molecular Formula: C30H22Br2N2O2S
• Molecular Weight: 634.39 g/mol
• Exact Mass: 631.98
• IUPAC Name: (11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1Br
• InChI: InChI=1S/C30H22Br2N2O2S/c1-2-14-36-28-23(31)15-18(16-24(28)32)17-25-29(35)34-27(20-9-4-3-5-10-20)22-13-12-19-8-6-7-11-21(19)26(22)33-30(34)37-25/h2-11,15-17,27H,1,12-14H2/b25-17+/t27-/m1/s1
• InChIKey: XJQDDRACVMDGAF-ABBNRAPFSA-N
• XLogP: 6.41
• 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	634.39
LogP ≤ 5	6.41
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 (11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-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 (11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124597791) is (11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-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 (11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-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 (11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1Br.

What is the InChIKey of (11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-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 XJQDDRACVMDGAF-ABBNRAPFSA-N. The full InChI is InChI=1S/C30H22Br2N2O2S/c1-2-14-36-28-23(31)15-18(16-24(28)32)17-25-29(35)34-27(20-9-4-3-5-10-20)22-13-12-19-8-6-7-11-21(19)26(22)33-30(34)37-25/h2-11,15-17,27H,1,12-14H2/b25-17+/t27-/m1/s1.

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

(11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-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 634.39 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-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 124597791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).