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

C26H18FN3O5S2 — CID 19249155

About N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(furan-2-yl)-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-[(1R,8R,9R)-8-(furan-2-yl)-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 19249155) has the molecular formula C26H18FN3O5S2 and a molecular weight of 535.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(furan-2-yl)-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-[(1R,8R,9R)-8-(furan-2-yl)-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: 19249155
• Molecular Formula: C26H18FN3O5S2
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.07
• IUPAC Name: N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(furan-2-yl)-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](c1ccco1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1S2)Nc1ccc(F)cc1
• InChI: InChI=1S/C26H18FN3O5S2/c27-14-8-10-15(11-9-14)28-18(31)13-29-25-22(37-26(29)34)19(17-7-4-12-35-17)20-21(36-25)24(33)30(23(20)32)16-5-2-1-3-6-16/h1-12,19-21H,13H2,(H,28,31)/t19-,20-,21+/m0/s1
• InChIKey: ZVGLBUBHLMVDPN-PCCBWWKXSA-N
• XLogP: 4.08
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
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 N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(furan-2-yl)-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-[(1R,8R,9R)-8-(furan-2-yl)-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 19249155) is N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(furan-2-yl)-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-[(1R,8R,9R)-8-(furan-2-yl)-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-[(1R,8R,9R)-8-(furan-2-yl)-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](c1ccco1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1S2)Nc1ccc(F)cc1.

What is the InChIKey of N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(furan-2-yl)-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 ZVGLBUBHLMVDPN-PCCBWWKXSA-N. The full InChI is InChI=1S/C26H18FN3O5S2/c27-14-8-10-15(11-9-14)28-18(31)13-29-25-22(37-26(29)34)19(17-7-4-12-35-17)20-21(36-25)24(33)30(23(20)32)16-5-2-1-3-6-16/h1-12,19-21H,13H2,(H,28,31)/t19-,20-,21+/m0/s1.

What are the key properties of N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(furan-2-yl)-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-[(1R,8R,9R)-8-(furan-2-yl)-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 535.58 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(furan-2-yl)-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 19249155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).