11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H20FN3O6S2 — CID 43850354

About 11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43850354) has the molecular formula C28H20FN3O6S2 and a molecular weight of 577.62 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43850354
• Molecular Formula: C28H20FN3O6S2
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.08
• IUPAC Name: 11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: Cc1ccccc1COc1ccc([N+](=O)[O-])cc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(F)cc3)C(=O)C21
• InChI: InChI=1S/C28H20FN3O6S2/c1-14-4-2-3-5-15(14)13-38-20-11-10-18(32(36)37)12-19(20)21-22-24(39-25-23(21)40-28(35)30-25)27(34)31(26(22)33)17-8-6-16(29)7-9-17/h2-12,21-22,24H,13H2,1H3,(H,30,35)
• InChIKey: AUDUPIHWEOTVJQ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 122.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850354) is 11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-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 11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccccc1COc1ccc([N+](=O)[O-])cc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(F)cc3)C(=O)C21.

What is the InChIKey of 11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is AUDUPIHWEOTVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN3O6S2/c1-14-4-2-3-5-15(14)13-38-20-11-10-18(32(36)37)12-19(20)21-22-24(39-25-23(21)40-28(35)30-25)27(34)31(26(22)33)17-8-6-16(29)7-9-17/h2-12,21-22,24H,13H2,1H3,(H,30,35).

What are the key properties of 11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 577.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-fluorophenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43850354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).