2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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

C28H18ClF2N3O5S2 — CID 19255159

IUPAC2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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
SMILESO=C(COc1ccc(Cl)cc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12)Nc1ccc(F)cc1
InChIInChI=1S/C28H18ClF2N3O5S2/c29-13-1-10-19(39-12-20(35)32-16-6-2-14(30)3-7-16)18(11-13)21-22-24(40-25-23(21)41-28(38)33-25)27(37)34(26(22)36)17-8-4-15(31)5-9-17/h1-11,21-22,24H,12H2,(H,32,35)(H,33,38)/t21-,22-,24+/m0/s1
InChIKeyJHQFIMPWOMXAMB-WPFOTENUSA-N
MW614.05 g/mol
LogP5.18
Rot. Bonds6

About 2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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

2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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 (PubChem CID 19255159) has the molecular formula C28H18ClF2N3O5S2 and a molecular weight of 614.05 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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.

Molecular Properties

Compound Name2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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
PubChem CID19255159
Molecular FormulaC28H18ClF2N3O5S2
Molecular Weight614.05 g/mol
Exact Mass613.03
IUPAC Name2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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
SMILESO=C(COc1ccc(Cl)cc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12)Nc1ccc(F)cc1
InChIInChI=1S/C28H18ClF2N3O5S2/c29-13-1-10-19(39-12-20(35)32-16-6-2-14(30)3-7-16)18(11-13)21-22-24(40-25-23(21)41-28(38)33-25)27(37)34(26(22)36)17-8-4-15(31)5-9-17/h1-11,21-22,24H,12H2,(H,32,35)(H,33,38)/t21-,22-,24+/m0/s1
InChIKeyJHQFIMPWOMXAMB-WPFOTENUSA-N
XLogP5.18
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.05
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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 with MolForge

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Related Compounds

2-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 43852998
2-[4-chloro-2-[(8S)-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 78579617
2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 19254904
2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 78580593
2-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43852996
2-[4-chloro-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 43851858
2-[2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-(4-methoxyphenyl)acetamide
CID 78579513
2-[2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-(4-methoxyphenyl)acetamide
CID 43851993
N-(3,4-dichlorophenyl)-2-[2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852991
2-[4-chloro-2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide
CID 78579589
2-[4-bromo-2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 19254041
2-[4-bromo-2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 78581556

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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?
The IUPAC name of 2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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 19255159) is 2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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.
What is the SMILES notation for 2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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?
The canonical SMILES for 2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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 is O=C(COc1ccc(Cl)cc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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?
The InChIKey is JHQFIMPWOMXAMB-WPFOTENUSA-N. The full InChI is InChI=1S/C28H18ClF2N3O5S2/c29-13-1-10-19(39-12-20(35)32-16-6-2-14(30)3-7-16)18(11-13)21-22-24(40-25-23(21)41-28(38)33-25)27(37)34(26(22)36)17-8-4-15(31)5-9-17/h1-11,21-22,24H,12H2,(H,32,35)(H,33,38)/t21-,22-,24+/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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?
2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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 has a molecular weight of 614.05 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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 is sourced from PubChem (CID 19255159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).