2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide

C30H23BrFN3O6S2 — CID 18862189

About 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide

2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 18862189) has the molecular formula C30H23BrFN3O6S2 and a molecular weight of 684.57 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 18862189
• Molecular Formula: C30H23BrFN3O6S2
• Molecular Weight: 684.57 g/mol
• Exact Mass: 683.02
• IUPAC Name: 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3S[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)ccc1O
• InChI: InChI=1S/C30H23BrFN3O6S2/c1-2-41-21-13-15(3-12-20(21)36)23-24-25(28(39)35(27(24)38)19-10-4-16(31)5-11-19)42-29-26(23)43-30(40)34(29)14-22(37)33-18-8-6-17(32)7-9-18/h3-13,23-25,36H,2,14H2,1H3,(H,33,37)/t23-,24+,25-/m0/s1
• InChIKey: SWWGFWSNLDFHRC-GVAUOCQISA-N
• XLogP: 5.35
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide (CID 18862189) is 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide is CCOc1cc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3S[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)ccc1O.

What is the InChIKey of 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is SWWGFWSNLDFHRC-GVAUOCQISA-N. The full InChI is InChI=1S/C30H23BrFN3O6S2/c1-2-41-21-13-15(3-12-20(21)36)23-24-25(28(39)35(27(24)38)19-10-4-16(31)5-11-19)42-29-26(23)43-30(40)34(29)14-22(37)33-18-8-6-17(32)7-9-18/h3-13,23-25,36H,2,14H2,1H3,(H,33,37)/t23-,24+,25-/m0/s1.

What are the key properties of 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide?

2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 684.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 18862189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).