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

C29H22FN3O5S2 — CID 19249153

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

N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 19249153) has the molecular formula C29H22FN3O5S2 and a molecular weight of 575.64 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 19249153
• Molecular Formula: C29H22FN3O5S2
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.10
• IUPAC Name: N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: COc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)Nc3ccc(F)cc3)c2S[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
• InChI: InChI=1S/C29H22FN3O5S2/c1-38-20-10-6-5-9-19(20)22-23-24(27(36)33(26(23)35)18-7-3-2-4-8-18)39-28-25(22)40-29(37)32(28)15-21(34)31-17-13-11-16(30)12-14-17/h2-14,22-24H,15H2,1H3,(H,31,34)/t22-,23-,24+/m0/s1
• InChIKey: XLPKWAPPQHOFAA-KMDXXIMOSA-N
• XLogP: 4.49
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	4.49
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 N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 19249153) is N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is COc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)Nc3ccc(F)cc3)c2S[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12.

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

The InChIKey is XLPKWAPPQHOFAA-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H22FN3O5S2/c1-38-20-10-6-5-9-19(20)22-23-24(27(36)33(26(23)35)18-7-3-2-4-8-18)39-28-25(22)40-29(37)32(28)15-21(34)31-17-13-11-16(30)12-14-17/h2-14,22-24H,15H2,1H3,(H,31,34)/t22-,23-,24+/m0/s1.

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

N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 575.64 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 19249153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).