(1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

C23H17FN4O6S2 — CID 18862795

About (1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

(1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (PubChem CID 18862795) has the molecular formula C23H17FN4O6S2 and a molecular weight of 528.54 g/mol. Its IUPAC name is (1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

Molecular Properties

• Compound Name: (1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• PubChem CID: 18862795
• Molecular Formula: C23H17FN4O6S2
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.06
• IUPAC Name: (1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• SMILES: NC(=O)N1C(=O)[C@@H]2[C@H](c3ccccc3O)c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3S[C@@H]2C1=O
• InChI: InChI=1S/C23H17FN4O6S2/c24-10-5-7-11(8-6-10)26-14(30)9-27-21-18(36-23(27)34)15(12-3-1-2-4-13(12)29)16-17(35-21)20(32)28(19(16)31)22(25)33/h1-8,15-17,29H,9H2,(H2,25,33)(H,26,30)/t15-,16+,17-/m0/s1
• InChIKey: ZNIYLVHKSBMXLX-BBWFWOEESA-N
• XLogP: 2.06
• TPSA: 151.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The IUPAC name of (1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (CID 18862795) is (1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

What is the SMILES notation for (1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The canonical SMILES for (1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is NC(=O)N1C(=O)[C@@H]2[C@H](c3ccccc3O)c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3S[C@@H]2C1=O.

What is the InChIKey of (1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The InChIKey is ZNIYLVHKSBMXLX-BBWFWOEESA-N. The full InChI is InChI=1S/C23H17FN4O6S2/c24-10-5-7-11(8-6-10)26-14(30)9-27-21-18(36-23(27)34)15(12-3-1-2-4-13(12)29)16-17(35-21)20(32)28(19(16)31)22(25)33/h1-8,15-17,29H,9H2,(H2,25,33)(H,26,30)/t15-,16+,17-/m0/s1.

What are the key properties of (1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

(1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is sourced from PubChem (CID 18862795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).