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

C25H21FN4O7S2 — CID 18862787

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

(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (PubChem CID 18862787) has the molecular formula C25H21FN4O7S2 and a molecular weight of 572.60 g/mol. Its IUPAC name is (1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-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)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• PubChem CID: 18862787
• Molecular Formula: C25H21FN4O7S2
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.08
• IUPAC Name: (1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• SMILES: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3S[C@@H]3C(=O)N(C(N)=O)C(=O)[C@H]23)cc1OC
• InChI: InChI=1S/C25H21FN4O7S2/c1-36-14-8-3-11(9-15(14)37-2)17-18-19(22(33)30(21(18)32)24(27)34)38-23-20(17)39-25(35)29(23)10-16(31)28-13-6-4-12(26)5-7-13/h3-9,17-19H,10H2,1-2H3,(H2,27,34)(H,28,31)/t17-,18+,19-/m0/s1
• InChIKey: DKHMGOSBCURVIA-OTWHNJEPSA-N
• XLogP: 2.37
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-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)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (CID 18862787) is (1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-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)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-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)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3S[C@@H]3C(=O)N(C(N)=O)C(=O)[C@H]23)cc1OC.

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

The InChIKey is DKHMGOSBCURVIA-OTWHNJEPSA-N. The full InChI is InChI=1S/C25H21FN4O7S2/c1-36-14-8-3-11(9-15(14)37-2)17-18-19(22(33)30(21(18)32)24(27)34)38-23-20(17)39-25(35)29(23)10-16(31)28-13-6-4-12(26)5-7-13/h3-9,17-19H,10H2,1-2H3,(H2,27,34)(H,28,31)/t17-,18+,19-/m0/s1.

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

(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-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 572.60 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-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 18862787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).