(1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H26BrN3O7S2 — CID 19254120

About (1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19254120) has the molecular formula C28H26BrN3O7S2 and a molecular weight of 660.57 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19254120
• Molecular Formula: C28H26BrN3O7S2
• Molecular Weight: 660.57 g/mol
• Exact Mass: 659.04
• IUPAC Name: (1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C28H26BrN3O7S2/c1-2-38-19-13-15(3-8-18(19)39-14-20(33)31-9-11-37-12-10-31)21-22-24(40-25-23(21)41-28(36)30-25)27(35)32(26(22)34)17-6-4-16(29)5-7-17/h3-8,13,21-22,24H,2,9-12,14H2,1H3,(H,30,36)/t21-,22-,24+/m0/s1
• InChIKey: FUYRSRSDZUMHEN-WPFOTENUSA-N
• XLogP: 3.63
• TPSA: 118.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.57
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
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 (1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19254120) is (1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for (1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of (1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is FUYRSRSDZUMHEN-WPFOTENUSA-N. The full InChI is InChI=1S/C28H26BrN3O7S2/c1-2-38-19-13-15(3-8-18(19)39-14-20(33)31-9-11-37-12-10-31)21-22-24(40-25-23(21)41-28(36)30-25)27(35)32(26(22)34)17-6-4-16(29)5-7-17/h3-8,13,21-22,24H,2,9-12,14H2,1H3,(H,30,36)/t21-,22-,24+/m0/s1.

What are the key properties of (1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 660.57 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19254120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).