(1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C27H18BrFN2O4S2 — CID 19251804

About (1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251804) has the molecular formula C27H18BrFN2O4S2 and a molecular weight of 597.49 g/mol. Its IUPAC name is (1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19251804
• Molecular Formula: C27H18BrFN2O4S2
• Molecular Weight: 597.49 g/mol
• Exact Mass: 595.99
• IUPAC Name: (1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C1[C@H]2[C@H](c3cc(Br)ccc3OCc3ccccc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(F)cc1
• InChI: InChI=1S/C27H18BrFN2O4S2/c28-15-6-11-19(35-13-14-4-2-1-3-5-14)18(12-15)20-21-23(36-24-22(20)37-27(34)30-24)26(33)31(25(21)32)17-9-7-16(29)8-10-17/h1-12,20-21,23H,13H2,(H,30,34)/t20-,21-,23+/m0/s1
• InChIKey: QYWVLGHCYWFIOE-QNWVGRARSA-N
• XLogP: 5.71
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.49
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251804) is (1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-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 (1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1[C@H]2[C@H](c3cc(Br)ccc3OCc3ccccc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(F)cc1.

What is the InChIKey of (1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is QYWVLGHCYWFIOE-QNWVGRARSA-N. The full InChI is InChI=1S/C27H18BrFN2O4S2/c28-15-6-11-19(35-13-14-4-2-1-3-5-14)18(12-15)20-21-23(36-24-22(20)37-27(34)30-24)26(33)31(25(21)32)17-9-7-16(29)8-10-17/h1-12,20-21,23H,13H2,(H,30,34)/t20-,21-,23+/m0/s1.

What are the key properties of (1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 597.49 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19251804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).