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]phenoxy]-N-phenylacetamide

C28H20FN3O5S2 — CID 19255066

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]phenoxy]-N-phenylacetamide

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]phenoxy]-N-phenylacetamide (PubChem CID 19255066) has the molecular formula C28H20FN3O5S2 and a molecular weight of 561.62 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]phenoxy]-N-phenylacetamide.

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]phenoxy]-N-phenylacetamide
• PubChem CID: 19255066
• Molecular Formula: C28H20FN3O5S2
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.08
• 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]phenoxy]-N-phenylacetamide
• SMILES: O=C(COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1)Nc1ccccc1
• InChI: InChI=1S/C28H20FN3O5S2/c29-16-8-10-18(11-9-16)32-26(34)22-21(23-25(31-28(36)39-23)38-24(22)27(32)35)15-6-12-19(13-7-15)37-14-20(33)30-17-4-2-1-3-5-17/h1-13,21-22,24H,14H2,(H,30,33)(H,31,36)/t21-,22-,24+/m0/s1
• InChIKey: CSIGRBPWPJOMMS-WPFOTENUSA-N
• XLogP: 4.39
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
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 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]phenoxy]-N-phenylacetamide?

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]phenoxy]-N-phenylacetamide (CID 19255066) 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]phenoxy]-N-phenylacetamide.

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]phenoxy]-N-phenylacetamide?

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]phenoxy]-N-phenylacetamide is O=C(COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1)Nc1ccccc1.

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]phenoxy]-N-phenylacetamide?

The InChIKey is CSIGRBPWPJOMMS-WPFOTENUSA-N. The full InChI is InChI=1S/C28H20FN3O5S2/c29-16-8-10-18(11-9-16)32-26(34)22-21(23-25(31-28(36)39-23)38-24(22)27(32)35)15-6-12-19(13-7-15)37-14-20(33)30-17-4-2-1-3-5-17/h1-13,21-22,24H,14H2,(H,30,33)(H,31,36)/t21-,22-,24+/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]phenoxy]-N-phenylacetamide?

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]phenoxy]-N-phenylacetamide has a molecular weight of 561.62 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 19255066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).