2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide

About 2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide

2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide (PubChem CID 16558274) has the molecular formula C27H18ClFN4O4S2 and a molecular weight of 581.05 g/mol. Its IUPAC name is 2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name	2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide
PubChem CID	16558274
Molecular Formula	C27H18ClFN4O4S2
Molecular Weight	581.05 g/mol
Exact Mass	580.04
IUPAC Name	2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide
SMILES	O=C(Cn1c2c(sc1=O)C(c1cccnc1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1ccc(F)cc1
InChI	InChI=1S/C27H18ClFN4O4S2/c28-15-3-9-18(10-4-15)33-24(35)21-20(14-2-1-11-30-12-14)23-26(38-22(21)25(33)36)32(27(37)39-23)13-19(34)31-17-7-5-16(29)6-8-17/h1-12,20-22H,13H2,(H,31,34)
InChIKey	NYXLJLOQIRFYML-UHFFFAOYSA-N
XLogP	4.53
TPSA	101.37 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.05
LogP ≤ 5	4.53
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide (CID 16558274) is 2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide is O=C(Cn1c2c(sc1=O)C(c1cccnc1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1ccc(F)cc1.

What is the InChIKey of 2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide?

The InChIKey is NYXLJLOQIRFYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN4O4S2/c28-15-3-9-18(10-4-15)33-24(35)21-20(14-2-1-11-30-12-14)23-26(38-22(21)25(33)36)32(27(37)39-23)13-19(34)31-17-7-5-16(29)6-8-17/h1-12,20-22H,13H2,(H,31,34).

What are the key properties of 2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide?

2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide has a molecular weight of 581.05 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(4-chlorophenyl)-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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16558274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).