N-(4-fluorophenyl)-2-[(8S)-8-(4-fluorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

C28H19F2N3O4S2 — CID 16635755

About N-(4-fluorophenyl)-2-[(8S)-8-(4-fluorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

N-(4-fluorophenyl)-2-[(8S)-8-(4-fluorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 16635755) has the molecular formula C28H19F2N3O4S2 and a molecular weight of 563.61 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(8S)-8-(4-fluorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[(8S)-8-(4-fluorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 16635755
• Molecular Formula: C28H19F2N3O4S2
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.08
• IUPAC Name: N-(4-fluorophenyl)-2-[(8S)-8-(4-fluorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@H](c1ccc(F)cc1)C1C(=O)N(c3ccccc3)C(=O)C1S2)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H19F2N3O4S2/c29-16-8-6-15(7-9-16)21-22-23(26(36)33(25(22)35)19-4-2-1-3-5-19)38-27-24(21)39-28(37)32(27)14-20(34)31-18-12-10-17(30)11-13-18/h1-13,21-23H,14H2,(H,31,34)/t21-,22?,23?/m1/s1
• InChIKey: TWWDWZQQBNCTFY-DDRJZQQSSA-N
• XLogP: 4.62
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.62
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 N-(4-fluorophenyl)-2-[(8S)-8-(4-fluorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[(8S)-8-(4-fluorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 16635755) is N-(4-fluorophenyl)-2-[(8S)-8-(4-fluorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-[(8S)-8-(4-fluorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is O=C(Cn1c2c(sc1=O)[C@H](c1ccc(F)cc1)C1C(=O)N(c3ccccc3)C(=O)C1S2)Nc1ccc(F)cc1.

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

The InChIKey is TWWDWZQQBNCTFY-DDRJZQQSSA-N. The full InChI is InChI=1S/C28H19F2N3O4S2/c29-16-8-6-15(7-9-16)21-22-23(26(36)33(25(22)35)19-4-2-1-3-5-19)38-27-24(21)39-28(37)32(27)14-20(34)31-18-12-10-17(30)11-13-18/h1-13,21-23H,14H2,(H,31,34)/t21-,22?,23?/m1/s1.

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

N-(4-fluorophenyl)-2-[(8S)-8-(4-fluorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 563.61 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[(8S)-8-(4-fluorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 16635755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).