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

C27H20FN3O5S2 — CID 19249830

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

2-[(1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide (PubChem CID 19249830) has the molecular formula C27H20FN3O5S2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 19249830
• Molecular Formula: C27H20FN3O5S2
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.08
• IUPAC Name: 2-[(1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccco2)[C@@H]2C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]2S3)c1
• InChI: InChI=1S/C27H20FN3O5S2/c1-14-4-2-5-16(12-14)29-19(32)13-30-26-23(38-27(30)35)20(18-6-3-11-36-18)21-22(37-26)25(34)31(24(21)33)17-9-7-15(28)8-10-17/h2-12,20-22H,13H2,1H3,(H,29,32)/t20-,21-,22+/m0/s1
• InChIKey: JVKQKNFREDRKAR-FDFHNCONSA-N
• XLogP: 4.38
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	4.38
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)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide (CID 19249830) is 2-[(1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccco2)[C@@H]2C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]2S3)c1.

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

The InChIKey is JVKQKNFREDRKAR-FDFHNCONSA-N. The full InChI is InChI=1S/C27H20FN3O5S2/c1-14-4-2-5-16(12-14)29-19(32)13-30-26-23(38-27(30)35)20(18-6-3-11-36-18)21-22(37-26)25(34)31(24(21)33)17-9-7-15(28)8-10-17/h2-12,20-22H,13H2,1H3,(H,29,32)/t20-,21-,22+/m0/s1.

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

2-[(1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 549.61 g/mol, XLogP of 4.38, 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)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 19249830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).