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

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

2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide (PubChem CID 43848887) has the molecular formula C30H24FN3O5S2 and a molecular weight of 589.67 g/mol. Its IUPAC name is 2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name	2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
PubChem CID	43848887
Molecular Formula	C30H24FN3O5S2
Molecular Weight	589.67 g/mol
Exact Mass	589.11
IUPAC Name	2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
SMILES	COc1ccccc1C1c2sc(=O)n(CC(=O)Nc3ccccc3C)c2SC2C(=O)N(c3ccc(F)cc3)C(=O)C21
InChI	InChI=1S/C30H24FN3O5S2/c1-16-7-3-5-9-20(16)32-22(35)15-33-29-26(41-30(33)38)23(19-8-4-6-10-21(19)39-2)24-25(40-29)28(37)34(27(24)36)18-13-11-17(31)12-14-18/h3-14,23-25H,15H2,1-2H3,(H,32,35)
InChIKey	GHNWFGZGQBXBCZ-UHFFFAOYSA-N
XLogP	4.80
TPSA	97.71 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	4.80
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-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide (CID 43848887) is 2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide is COc1ccccc1C1c2sc(=O)n(CC(=O)Nc3ccccc3C)c2SC2C(=O)N(c3ccc(F)cc3)C(=O)C21.

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

The InChIKey is GHNWFGZGQBXBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN3O5S2/c1-16-7-3-5-9-20(16)32-22(35)15-33-29-26(41-30(33)38)23(19-8-4-6-10-21(19)39-2)24-25(40-29)28(37)34(27(24)36)18-13-11-17(31)12-14-18/h3-14,23-25H,15H2,1-2H3,(H,32,35).

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

2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 589.67 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 43848887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).