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

C30H23F3N2O5S2 — CID 19251724

About (1R,8R,9R)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251724) has the molecular formula C30H23F3N2O5S2 and a molecular weight of 612.65 g/mol. Its IUPAC name is (1R,8R,9R)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)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)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19251724
• Molecular Formula: C30H23F3N2O5S2
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.10
• IUPAC Name: (1R,8R,9R)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]23)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C30H23F3N2O5S2/c1-15-6-5-7-16(12-15)14-40-20-11-10-17(13-21(20)39-2)22-23-25(41-26-24(22)42-29(38)34-26)28(37)35(27(23)36)19-9-4-3-8-18(19)30(31,32)33/h3-13,22-23,25H,14H2,1-2H3,(H,34,38)/t22-,23-,25+/m0/s1
• InChIKey: RWMISKUDWOEZMP-SONWIMMPSA-N
• XLogP: 6.15
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)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)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251724) is (1R,8R,9R)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)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)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)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)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]23)ccc1OCc1cccc(C)c1.

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

The InChIKey is RWMISKUDWOEZMP-SONWIMMPSA-N. The full InChI is InChI=1S/C30H23F3N2O5S2/c1-15-6-5-7-16(12-15)14-40-20-11-10-17(13-21(20)39-2)22-23-25(41-26-24(22)42-29(38)34-26)28(37)35(27(23)36)19-9-4-3-8-18(19)30(31,32)33/h3-13,22-23,25H,14H2,1-2H3,(H,34,38)/t22-,23-,25+/m0/s1.

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

(1R,8R,9R)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)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 612.65 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)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 19251724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).