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

C30H24FN3O6S2 — CID 19255114

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

2-[4-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 19255114) has the molecular formula C30H24FN3O6S2 and a molecular weight of 605.67 g/mol. Its IUPAC name is 2-[4-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 19255114
• Molecular Formula: C30H24FN3O6S2
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.11
• IUPAC Name: 2-[4-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
• SMILES: COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)ccc1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C30H24FN3O6S2/c1-15-4-3-5-18(12-15)32-22(35)14-40-20-11-6-16(13-21(20)39-2)23-24-26(41-27-25(23)42-30(38)33-27)29(37)34(28(24)36)19-9-7-17(31)8-10-19/h3-13,23-24,26H,14H2,1-2H3,(H,32,35)(H,33,38)/t23-,24-,26+/m0/s1
• InChIKey: JASYSHRHRJOFCH-KYPHJKQUSA-N
• XLogP: 4.71
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[4-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide (CID 19255114) is 2-[4-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)ccc1OCC(=O)Nc1cccc(C)c1.

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

The InChIKey is JASYSHRHRJOFCH-KYPHJKQUSA-N. The full InChI is InChI=1S/C30H24FN3O6S2/c1-15-4-3-5-18(12-15)32-22(35)14-40-20-11-6-16(13-21(20)39-2)23-24-26(41-27-25(23)42-30(38)33-27)29(37)34(28(24)36)19-9-7-17(31)8-10-19/h3-13,23-24,26H,14H2,1-2H3,(H,32,35)(H,33,38)/t23-,24-,26+/m0/s1.

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

2-[4-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 605.67 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 19255114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).