N-(4-fluorophenyl)-2-[3-[(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]acetamide

C28H19F2N3O5S2 — CID 19255087

About N-(4-fluorophenyl)-2-[3-[(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]acetamide

N-(4-fluorophenyl)-2-[3-[(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]acetamide (PubChem CID 19255087) has the molecular formula C28H19F2N3O5S2 and a molecular weight of 579.61 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[3-[(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]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[3-[(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]acetamide
• PubChem CID: 19255087
• Molecular Formula: C28H19F2N3O5S2
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.07
• IUPAC Name: N-(4-fluorophenyl)-2-[3-[(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]acetamide
• SMILES: O=C(COc1cccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)c1)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H19F2N3O5S2/c29-15-4-8-17(9-5-15)31-20(34)13-38-19-3-1-2-14(12-19)21-22-24(39-25-23(21)40-28(37)32-25)27(36)33(26(22)35)18-10-6-16(30)7-11-18/h1-12,21-22,24H,13H2,(H,31,34)(H,32,37)/t21-,22-,24+/m0/s1
• InChIKey: CCNFEIDXNYXKFJ-WPFOTENUSA-N
• XLogP: 4.53
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	4.53
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 N-(4-fluorophenyl)-2-[3-[(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]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[3-[(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]acetamide (CID 19255087) is N-(4-fluorophenyl)-2-[3-[(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]acetamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[3-[(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]acetamide?

The canonical SMILES for N-(4-fluorophenyl)-2-[3-[(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]acetamide is O=C(COc1cccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)c1)Nc1ccc(F)cc1.

What is the InChIKey of N-(4-fluorophenyl)-2-[3-[(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]acetamide?

The InChIKey is CCNFEIDXNYXKFJ-WPFOTENUSA-N. The full InChI is InChI=1S/C28H19F2N3O5S2/c29-15-4-8-17(9-5-15)31-20(34)13-38-19-3-1-2-14(12-19)21-22-24(39-25-23(21)40-28(37)32-25)27(36)33(26(22)35)18-10-6-16(30)7-11-18/h1-12,21-22,24H,13H2,(H,31,34)(H,32,37)/t21-,22-,24+/m0/s1.

What are the key properties of N-(4-fluorophenyl)-2-[3-[(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]acetamide?

N-(4-fluorophenyl)-2-[3-[(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]acetamide has a molecular weight of 579.61 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[3-[(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]acetamide is sourced from PubChem (CID 19255087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).