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

C27H23F2N3O4S2 — CID 16636355

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

(8S)-8,11-bis(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 16636355) has the molecular formula C27H23F2N3O4S2 and a molecular weight of 555.63 g/mol. Its IUPAC name is (8S)-8,11-bis(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (8S)-8,11-bis(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 16636355
• Molecular Formula: C27H23F2N3O4S2
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.11
• IUPAC Name: (8S)-8,11-bis(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-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(c3ccc(F)cc3)C(=O)C1S2)N1CCCCC1
• InChI: InChI=1S/C27H23F2N3O4S2/c28-16-6-4-15(5-7-16)20-21-22(25(35)32(24(21)34)18-10-8-17(29)9-11-18)37-26-23(20)38-27(36)31(26)14-19(33)30-12-2-1-3-13-30/h4-11,20-22H,1-3,12-14H2/t20-,21?,22?/m1/s1
• InChIKey: LIFFBPYIRAPYLX-ITAUSPCMSA-N
• XLogP: 4.00
• TPSA: 79.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	4.00
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)-8,11-bis(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (8S)-8,11-bis(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16636355) is (8S)-8,11-bis(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-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)-8,11-bis(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (8S)-8,11-bis(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-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(c3ccc(F)cc3)C(=O)C1S2)N1CCCCC1.

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

The InChIKey is LIFFBPYIRAPYLX-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H23F2N3O4S2/c28-16-6-4-15(5-7-16)20-21-22(25(35)32(24(21)34)18-10-8-17(29)9-11-18)37-26-23(20)38-27(36)31(26)14-19(33)30-12-2-1-3-13-30/h4-11,20-22H,1-3,12-14H2/t20-,21?,22?/m1/s1.

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

(8S)-8,11-bis(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 555.63 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8,11-bis(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 16636355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).