(1R,8R,9R)-11-(4-bromophenyl)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C27H17BrClN3O6S2 — CID 19251304

About (1R,8R,9R)-11-(4-bromophenyl)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251304) has the molecular formula C27H17BrClN3O6S2 and a molecular weight of 658.94 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-bromophenyl)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19251304
• Molecular Formula: C27H17BrClN3O6S2
• Molecular Weight: 658.94 g/mol
• Exact Mass: 656.94
• IUPAC Name: (1R,8R,9R)-11-(4-bromophenyl)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C1[C@H]2[C@H](c3cc([N+](=O)[O-])ccc3OCc3cccc(Cl)c3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C27H17BrClN3O6S2/c28-14-4-6-16(7-5-14)31-25(33)21-20(22-24(30-27(35)40-22)39-23(21)26(31)34)18-11-17(32(36)37)8-9-19(18)38-12-13-2-1-3-15(29)10-13/h1-11,20-21,23H,12H2,(H,30,35)/t20-,21-,23+/m0/s1
• InChIKey: GAOUGVZGDATTOT-QNWVGRARSA-N
• XLogP: 6.14
• TPSA: 122.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.94
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251304) is (1R,8R,9R)-11-(4-bromophenyl)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1[C@H]2[C@H](c3cc([N+](=O)[O-])ccc3OCc3cccc(Cl)c3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(Br)cc1.

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

The InChIKey is GAOUGVZGDATTOT-QNWVGRARSA-N. The full InChI is InChI=1S/C27H17BrClN3O6S2/c28-14-4-6-16(7-5-14)31-25(33)21-20(22-24(30-27(35)40-22)39-23(21)26(31)34)18-11-17(32(36)37)8-9-19(18)38-12-13-2-1-3-15(29)10-13/h1-11,20-21,23H,12H2,(H,30,35)/t20-,21-,23+/m0/s1.

What are the key properties of (1R,8R,9R)-11-(4-bromophenyl)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 658.94 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-11-(4-bromophenyl)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19251304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).