2-[4-[(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]-N-naphthalen-1-ylacetamide

C32H22FN3O5S2 — CID 19255081

About 2-[4-[(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]-N-naphthalen-1-ylacetamide

2-[4-[(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]-N-naphthalen-1-ylacetamide (PubChem CID 19255081) has the molecular formula C32H22FN3O5S2 and a molecular weight of 611.68 g/mol. Its IUPAC name is 2-[4-[(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]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(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]-N-naphthalen-1-ylacetamide
• PubChem CID: 19255081
• Molecular Formula: C32H22FN3O5S2
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.10
• IUPAC Name: 2-[4-[(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]-N-naphthalen-1-ylacetamide
• SMILES: O=C(COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1)Nc1cccc2ccccc12
• InChI: InChI=1S/C32H22FN3O5S2/c33-19-10-12-20(13-11-19)36-30(38)26-25(27-29(35-32(40)43-27)42-28(26)31(36)39)18-8-14-21(15-9-18)41-16-24(37)34-23-7-3-5-17-4-1-2-6-22(17)23/h1-15,25-26,28H,16H2,(H,34,37)(H,35,40)/t25-,26-,28+/m0/s1
• InChIKey: BHUYZLDVKVSYDM-UNCTUWKVSA-N
• XLogP: 5.54
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	5.54
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 2-[4-[(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]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[4-[(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]-N-naphthalen-1-ylacetamide (CID 19255081) is 2-[4-[(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]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[4-[(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]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[4-[(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]-N-naphthalen-1-ylacetamide is O=C(COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1)Nc1cccc2ccccc12.

What is the InChIKey of 2-[4-[(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]-N-naphthalen-1-ylacetamide?

The InChIKey is BHUYZLDVKVSYDM-UNCTUWKVSA-N. The full InChI is InChI=1S/C32H22FN3O5S2/c33-19-10-12-20(13-11-19)36-30(38)26-25(27-29(35-32(40)43-27)42-28(26)31(36)39)18-8-14-21(15-9-18)41-16-24(37)34-23-7-3-5-17-4-1-2-6-22(17)23/h1-15,25-26,28H,16H2,(H,34,37)(H,35,40)/t25-,26-,28+/m0/s1.

What are the key properties of 2-[4-[(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]-N-naphthalen-1-ylacetamide?

2-[4-[(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]-N-naphthalen-1-ylacetamide has a molecular weight of 611.68 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(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]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 19255081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).