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]-N-naphthalen-2-ylacetamide

C32H20Cl2FN3O4S2 — CID 19249886

About 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]-N-naphthalen-2-ylacetamide

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]-N-naphthalen-2-ylacetamide (PubChem CID 19249886) has the molecular formula C32H20Cl2FN3O4S2 and a molecular weight of 664.57 g/mol. Its IUPAC name is 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]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 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]-N-naphthalen-2-ylacetamide
• PubChem CID: 19249886
• Molecular Formula: C32H20Cl2FN3O4S2
• Molecular Weight: 664.57 g/mol
• Exact Mass: 663.03
• IUPAC Name: 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]-N-naphthalen-2-ylacetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C32H20Cl2FN3O4S2/c33-22-7-3-6-21(26(22)34)24-25-27(30(41)38(29(25)40)20-12-9-18(35)10-13-20)43-31-28(24)44-32(42)37(31)15-23(39)36-19-11-8-16-4-1-2-5-17(16)14-19/h1-14,24-25,27H,15H2,(H,36,39)/t24-,25-,27+/m0/s1
• InChIKey: BXHWKXDCMNJYLT-OHSXHVKISA-N
• XLogP: 6.94
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.57
LogP ≤ 5	6.94
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 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]-N-naphthalen-2-ylacetamide?

The IUPAC name of 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]-N-naphthalen-2-ylacetamide (CID 19249886) is 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]-N-naphthalen-2-ylacetamide.

What is the SMILES notation for 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]-N-naphthalen-2-ylacetamide?

The canonical SMILES for 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]-N-naphthalen-2-ylacetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2)Nc1ccc2ccccc2c1.

What is the InChIKey of 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]-N-naphthalen-2-ylacetamide?

The InChIKey is BXHWKXDCMNJYLT-OHSXHVKISA-N. The full InChI is InChI=1S/C32H20Cl2FN3O4S2/c33-22-7-3-6-21(26(22)34)24-25-27(30(41)38(29(25)40)20-12-9-18(35)10-13-20)43-31-28(24)44-32(42)37(31)15-23(39)36-19-11-8-16-4-1-2-5-17(16)14-19/h1-14,24-25,27H,15H2,(H,36,39)/t24-,25-,27+/m0/s1.

What are the key properties of 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]-N-naphthalen-2-ylacetamide?

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]-N-naphthalen-2-ylacetamide has a molecular weight of 664.57 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 19249886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).