(8S)-8-(3-bromophenyl)-11-(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

C27H23BrFN3O4S2 — CID 16636360

About (8S)-8-(3-bromophenyl)-11-(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-(3-bromophenyl)-11-(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 16636360) has the molecular formula C27H23BrFN3O4S2 and a molecular weight of 616.53 g/mol. Its IUPAC name is (8S)-8-(3-bromophenyl)-11-(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-(3-bromophenyl)-11-(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: 16636360
• Molecular Formula: C27H23BrFN3O4S2
• Molecular Weight: 616.53 g/mol
• Exact Mass: 615.03
• IUPAC Name: (8S)-8-(3-bromophenyl)-11-(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](c1cccc(Br)c1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)N1CCCCC1
• InChI: InChI=1S/C27H23BrFN3O4S2/c28-16-6-4-5-15(13-16)20-21-22(25(35)32(24(21)34)18-9-7-17(29)8-10-18)37-26-23(20)38-27(36)31(26)14-19(33)30-11-2-1-3-12-30/h4-10,13,20-22H,1-3,11-12,14H2/t20-,21?,22?/m1/s1
• InChIKey: UGHQSONOBGCNTJ-ITAUSPCMSA-N
• XLogP: 4.62
• 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	616.53
LogP ≤ 5	4.62
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-(3-bromophenyl)-11-(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-(3-bromophenyl)-11-(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 16636360) is (8S)-8-(3-bromophenyl)-11-(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-(3-bromophenyl)-11-(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-(3-bromophenyl)-11-(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](c1cccc(Br)c1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)N1CCCCC1.

What is the InChIKey of (8S)-8-(3-bromophenyl)-11-(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 UGHQSONOBGCNTJ-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H23BrFN3O4S2/c28-16-6-4-5-15(13-16)20-21-22(25(35)32(24(21)34)18-9-7-17(29)8-10-18)37-26-23(20)38-27(36)31(26)14-19(33)30-11-2-1-3-12-30/h4-10,13,20-22H,1-3,11-12,14H2/t20-,21?,22?/m1/s1.

What are the key properties of (8S)-8-(3-bromophenyl)-11-(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-(3-bromophenyl)-11-(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 616.53 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(3-bromophenyl)-11-(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 16636360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).