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

C26H23FN4O4S2 — CID 16636353

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

(8S)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 16636353) has the molecular formula C26H23FN4O4S2 and a molecular weight of 538.63 g/mol. Its IUPAC name is (8S)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (8S)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 16636353
• Molecular Formula: C26H23FN4O4S2
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.11
• IUPAC Name: (8S)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-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](c1cccnc1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)N1CCCCC1
• InChI: InChI=1S/C26H23FN4O4S2/c27-16-6-8-17(9-7-16)31-23(33)20-19(15-5-4-10-28-13-15)22-25(36-21(20)24(31)34)30(26(35)37-22)14-18(32)29-11-2-1-3-12-29/h4-10,13,19-21H,1-3,11-12,14H2/t19-,20?,21?/m1/s1
• InChIKey: FZFOOAFHACHIEF-QNGMFEMESA-N
• XLogP: 3.25
• TPSA: 92.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
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 (8S)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (8S)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16636353) is (8S)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-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)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (8S)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-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](c1cccnc1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)N1CCCCC1.

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

The InChIKey is FZFOOAFHACHIEF-QNGMFEMESA-N. The full InChI is InChI=1S/C26H23FN4O4S2/c27-16-6-8-17(9-7-16)31-23(33)20-19(15-5-4-10-28-13-15)22-25(36-21(20)24(31)34)30(26(35)37-22)14-18(32)29-11-2-1-3-12-29/h4-10,13,19-21H,1-3,11-12,14H2/t19-,20?,21?/m1/s1.

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

(8S)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 538.63 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 16636353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).