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

C27H17Cl2FN2O3S2 — CID 98144462

IUPAC(1R,8R,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-(4-fluorophenyl)-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(Cl)cc3)c3sc(=O)n(Cc4ccc(Cl)cc4)c3S[C@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C27H17Cl2FN2O3S2/c28-16-5-1-14(2-6-16)13-31-26-23(37-27(31)35)20(15-3-7-17(29)8-4-15)21-22(36-26)25(34)32(24(21)33)19-11-9-18(30)10-12-19/h1-12,20-22H,13H2/t20-,21+,22+/m0/s1
InChIKeyKOIPFHQDNDZSTC-BHDDXSALSA-N
MW571.48 g/mol
LogP6.20
Rot. Bonds4

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

(1R,8R,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 98144462) has the molecular formula C27H17Cl2FN2O3S2 and a molecular weight of 571.48 g/mol. Its IUPAC name is (1R,8R,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-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,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID98144462
Molecular FormulaC27H17Cl2FN2O3S2
Molecular Weight571.48 g/mol
Exact Mass570.00
IUPAC Name(1R,8R,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-(4-fluorophenyl)-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(Cl)cc3)c3sc(=O)n(Cc4ccc(Cl)cc4)c3S[C@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C27H17Cl2FN2O3S2/c28-16-5-1-14(2-6-16)13-31-26-23(37-27(31)35)20(15-3-7-17(29)8-4-15)21-22(36-26)25(34)32(24(21)33)19-11-9-18(30)10-12-19/h1-12,20-22H,13H2/t20-,21+,22+/m0/s1
InChIKeyKOIPFHQDNDZSTC-BHDDXSALSA-N
XLogP6.20
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,8R,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
CID 43848703
8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 3937193
(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 16636354
2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
CID 43848706
2-[(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
CID 16636504
2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 43847233
2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 19247949
2-[(8R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 43846032
N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249666
2-[(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
CID 16636384
N-(4-chlorophenyl)-2-[11-(4-fluorophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43848699
2-[8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
CID 43848927

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-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,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 98144462) is (1R,8R,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-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,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-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,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-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](c3ccc(Cl)cc3)c3sc(=O)n(Cc4ccc(Cl)cc4)c3S[C@H]2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (1R,8R,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-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 KOIPFHQDNDZSTC-BHDDXSALSA-N. The full InChI is InChI=1S/C27H17Cl2FN2O3S2/c28-16-5-1-14(2-6-16)13-31-26-23(37-27(31)35)20(15-3-7-17(29)8-4-15)21-22(36-26)25(34)32(24(21)33)19-11-9-18(30)10-12-19/h1-12,20-22H,13H2/t20-,21+,22+/m0/s1.
What are the key properties of (1R,8R,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(1R,8R,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-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 571.48 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-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 98144462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).