(8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C27H24FN3O4S2 — CID 16635815

About (8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 16635815) has the molecular formula C27H24FN3O4S2 and a molecular weight of 537.64 g/mol. Its IUPAC name is (8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 16635815
• Molecular Formula: C27H24FN3O4S2
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.12
• IUPAC Name: (8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C(Cn1c2c(sc1=O)[C@H](c1ccc(F)cc1)C1C(=O)N(c3ccccc3)C(=O)C1S2)N1CCCCC1
• InChI: InChI=1S/C27H24FN3O4S2/c28-17-11-9-16(10-12-17)20-21-22(25(34)31(24(21)33)18-7-3-1-4-8-18)36-26-23(20)37-27(35)30(26)15-19(32)29-13-5-2-6-14-29/h1,3-4,7-12,20-22H,2,5-6,13-15H2/t20-,21?,22?/m1/s1
• InChIKey: JUOLFENXTYZEOX-ITAUSPCMSA-N
• XLogP: 3.86
• TPSA: 79.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16635815) is (8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for (8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(Cn1c2c(sc1=O)[C@H](c1ccc(F)cc1)C1C(=O)N(c3ccccc3)C(=O)C1S2)N1CCCCC1.

What is the InChIKey of (8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is JUOLFENXTYZEOX-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H24FN3O4S2/c28-17-11-9-16(10-12-17)20-21-22(25(34)31(24(21)33)18-7-3-1-4-8-18)36-26-23(20)37-27(35)30(26)15-19(32)29-13-5-2-6-14-29/h1,3-4,7-12,20-22H,2,5-6,13-15H2/t20-,21?,22?/m1/s1.

What are the key properties of (8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 537.64 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 16635815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).