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

C31H21FN4O4S2 — CID 19249867

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

2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide (PubChem CID 19249867) has the molecular formula C31H21FN4O4S2 and a molecular weight of 596.67 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 19249867
• Molecular Formula: C31H21FN4O4S2
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.10
• IUPAC Name: 2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1cccnc1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2)Nc1cccc2ccccc12
• InChI: InChI=1S/C31H21FN4O4S2/c32-19-10-12-20(13-11-19)36-28(38)25-24(18-7-4-14-33-15-18)27-30(41-26(25)29(36)39)35(31(40)42-27)16-23(37)34-22-9-3-6-17-5-1-2-8-21(17)22/h1-15,24-26H,16H2,(H,34,37)/t24-,25-,26+/m0/s1
• InChIKey: KBSQGKGITBKUDJ-KKUQBAQOSA-N
• XLogP: 5.03
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	5.03
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 2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide (CID 19249867) is 2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1cccnc1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2)Nc1cccc2ccccc12.

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

The InChIKey is KBSQGKGITBKUDJ-KKUQBAQOSA-N. The full InChI is InChI=1S/C31H21FN4O4S2/c32-19-10-12-20(13-11-19)36-28(38)25-24(18-7-4-14-33-15-18)27-30(41-26(25)29(36)39)35(31(40)42-27)16-23(37)34-22-9-3-6-17-5-1-2-8-21(17)22/h1-15,24-26H,16H2,(H,34,37)/t24-,25-,26+/m0/s1.

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

2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 596.67 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 19249867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).