2-[(1R,8R,9R)-8,11-bis(4-fluorophenyl)-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

About 2-[(1R,8R,9R)-8,11-bis(4-fluorophenyl)-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)-8,11-bis(4-fluorophenyl)-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 19249824) has the molecular formula C29H21F2N3O4S2 and a molecular weight of 577.63 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8,11-bis(4-fluorophenyl)-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)-8,11-bis(4-fluorophenyl)-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	19249824
Molecular Formula	C29H21F2N3O4S2
Molecular Weight	577.63 g/mol
Exact Mass	577.09
IUPAC Name	2-[(1R,8R,9R)-8,11-bis(4-fluorophenyl)-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](c2ccc(F)cc2)[C@@H]2C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]2S3)c1
InChI	InChI=1S/C29H21F2N3O4S2/c1-15-3-2-4-19(13-15)32-21(35)14-33-28-25(40-29(33)38)22(16-5-7-17(30)8-6-16)23-24(39-28)27(37)34(26(23)36)20-11-9-18(31)10-12-20/h2-13,22-24H,14H2,1H3,(H,32,35)/t22-,23-,24+/m0/s1
InChIKey	NOLRBRKDDSINLA-KMDXXIMOSA-N
XLogP	4.93
TPSA	88.48 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R,9R)-8,11-bis(4-fluorophenyl)-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)-8,11-bis(4-fluorophenyl)-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 19249824) is 2-[(1R,8R,9R)-8,11-bis(4-fluorophenyl)-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)-8,11-bis(4-fluorophenyl)-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)-8,11-bis(4-fluorophenyl)-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](c2ccc(F)cc2)[C@@H]2C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]2S3)c1.

What is the InChIKey of 2-[(1R,8R,9R)-8,11-bis(4-fluorophenyl)-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 NOLRBRKDDSINLA-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H21F2N3O4S2/c1-15-3-2-4-19(13-15)32-21(35)14-33-28-25(40-29(33)38)22(16-5-7-17(30)8-6-16)23-24(39-28)27(37)34(26(23)36)20-11-9-18(31)10-12-20/h2-13,22-24H,14H2,1H3,(H,32,35)/t22-,23-,24+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8,11-bis(4-fluorophenyl)-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)-8,11-bis(4-fluorophenyl)-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 577.63 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8,11-bis(4-fluorophenyl)-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 19249824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).