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

C32H29FN4O4S2 — CID 19249157

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

2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 19249157) has the molecular formula C32H29FN4O4S2 and a molecular weight of 616.74 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-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-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 19249157
• Molecular Formula: C32H29FN4O4S2
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.16
• IUPAC Name: 2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
• SMILES: CCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C32H29FN4O4S2/c1-3-35(4-2)22-16-10-19(11-17-22)25-26-27(30(40)37(29(26)39)23-8-6-5-7-9-23)42-31-28(25)43-32(41)36(31)18-24(38)34-21-14-12-20(33)13-15-21/h5-17,25-27H,3-4,18H2,1-2H3,(H,34,38)/t25-,26-,27+/m0/s1
• InChIKey: PARHDTFWLPETGA-GMQQYTKMSA-N
• XLogP: 5.33
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-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-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide (CID 19249157) is 2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-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-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-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-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide is CCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1.

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

The InChIKey is PARHDTFWLPETGA-GMQQYTKMSA-N. The full InChI is InChI=1S/C32H29FN4O4S2/c1-3-35(4-2)22-16-10-19(11-17-22)25-26-27(30(40)37(29(26)39)23-8-6-5-7-9-23)42-31-28(25)43-32(41)36(31)18-24(38)34-21-14-12-20(33)13-15-21/h5-17,25-27H,3-4,18H2,1-2H3,(H,34,38)/t25-,26-,27+/m0/s1.

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

2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-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 616.74 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-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 19249157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).