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

C20H12FN3O5S2 — CID 19251462

IUPAC(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C1[C@H]2[C@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12FN3O5S2/c21-10-3-1-9(2-4-10)13-14-16(30-17-15(13)31-20(27)22-17)19(26)23(18(14)25)11-5-7-12(8-6-11)24(28)29/h1-8,13-14,16H,(H,22,27)/t13-,14-,16+/m0/s1
InChIKeyZLAUEFVPGVBIBZ-OFQRWUPVSA-N
MW457.46 g/mol
LogP3.28
Rot. Bonds3

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

(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251462) has the molecular formula C20H12FN3O5S2 and a molecular weight of 457.46 g/mol. Its IUPAC name is (1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-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-(4-fluorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID19251462
Molecular FormulaC20H12FN3O5S2
Molecular Weight457.46 g/mol
Exact Mass457.02
IUPAC Name(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C1[C@H]2[C@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12FN3O5S2/c21-10-3-1-9(2-4-10)13-14-16(30-17-15(13)31-20(27)22-17)19(26)23(18(14)25)11-5-7-12(8-6-11)24(28)29/h1-8,13-14,16H,(H,22,27)/t13-,14-,16+/m0/s1
InChIKeyZLAUEFVPGVBIBZ-OFQRWUPVSA-N
XLogP3.28
TPSA113.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

8-(4-chlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850027
11-(4-nitrophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850019
(1R,8R,9R)-11-(4-nitrophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251489
(1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251463
(1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251490
(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78579284
2-[2-ethoxy-4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 19254493
11-(4-fluorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850327
(1R,8R,9R)-11-(4-fluorophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251796
8-(4-fluorophenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850088
(1S,8S,9R)-11-(4-bromophenyl)-8-(2-hydroxy-5-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92853673
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

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-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-(4-fluorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251462) is (1R,8R,9R)-8-(4-fluorophenyl)-11-(4-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 (1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-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-(4-fluorophenyl)-11-(4-nitrophenyl)-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](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is ZLAUEFVPGVBIBZ-OFQRWUPVSA-N. The full InChI is InChI=1S/C20H12FN3O5S2/c21-10-3-1-9(2-4-10)13-14-16(30-17-15(13)31-20(27)22-17)19(26)23(18(14)25)11-5-7-12(8-6-11)24(28)29/h1-8,13-14,16H,(H,22,27)/t13-,14-,16+/m0/s1.
What are the key properties of (1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-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 457.46 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R)-8-(4-fluorophenyl)-11-(4-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 19251462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).