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

C28H16Cl4FN3O4S2 — CID 19249901

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

N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 19249901) has the molecular formula C28H16Cl4FN3O4S2 and a molecular weight of 683.40 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 19249901
• Molecular Formula: C28H16Cl4FN3O4S2
• Molecular Weight: 683.40 g/mol
• Exact Mass: 680.93
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-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](c1cccc(Cl)c1Cl)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H16Cl4FN3O4S2/c29-16-9-6-13(10-18(16)31)34-19(37)11-35-27-24(42-28(35)40)20(15-2-1-3-17(30)22(15)32)21-23(41-27)26(39)36(25(21)38)14-7-4-12(33)5-8-14/h1-10,20-21,23H,11H2,(H,34,37)/t20-,21-,23+/m0/s1
• InChIKey: LEIZQNWCEVOCDU-QNWVGRARSA-N
• XLogP: 7.10
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.40
LogP ≤ 5	7.10
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-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 19249901) is N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-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-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-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](c1cccc(Cl)c1Cl)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is LEIZQNWCEVOCDU-QNWVGRARSA-N. The full InChI is InChI=1S/C28H16Cl4FN3O4S2/c29-16-9-6-13(10-18(16)31)34-19(37)11-35-27-24(42-28(35)40)20(15-2-1-3-17(30)22(15)32)21-23(41-27)26(39)36(25(21)38)14-7-4-12(33)5-8-14/h1-10,20-21,23H,11H2,(H,34,37)/t20-,21-,23+/m0/s1.

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

N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 683.40 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 19249901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).