N-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

C29H22FN3O5S2 — CID 43845797

IUPACN-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESCc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(F)cc4)[C@@H](c4ccccc4O)C3C2=O)cc1
InChIInChI=1S/C29H22FN3O5S2/c1-15-6-12-18(13-7-15)33-26(36)23-22(19-4-2-3-5-20(19)34)25-28(39-24(23)27(33)37)32(29(38)40-25)14-21(35)31-17-10-8-16(30)9-11-17/h2-13,22-24,34H,14H2,1H3,(H,31,35)/t22-,23?,24?/m0/s1
InChIKeyNUMUPEXFSZQKLI-BOMBAVFCSA-N
MW575.64 g/mol
LogP4.50
Rot. Bonds5

About N-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

N-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 43845797) has the molecular formula C29H22FN3O5S2 and a molecular weight of 575.64 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
PubChem CID43845797
Molecular FormulaC29H22FN3O5S2
Molecular Weight575.64 g/mol
Exact Mass575.10
IUPAC NameN-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESCc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(F)cc4)[C@@H](c4ccccc4O)C3C2=O)cc1
InChIInChI=1S/C29H22FN3O5S2/c1-15-6-12-18(13-7-15)33-26(36)23-22(19-4-2-3-5-20(19)34)25-28(39-24(23)27(33)37)32(29(38)40-25)14-21(35)31-17-10-8-16(30)9-11-17/h2-13,22-24,34H,14H2,1H3,(H,31,35)/t22-,23?,24?/m0/s1
InChIKeyNUMUPEXFSZQKLI-BOMBAVFCSA-N
XLogP4.50
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.64
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-[(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 18862075
N-(4-fluorophenyl)-2-[(8S)-11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636299
N-(4-fluorophenyl)-2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43848737
2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 103596286
2-[(8R)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 43845759
2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 16634515
N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249153
ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 18862459
2-[11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 43846938
2-[8-(2,3-dichlorophenyl)-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-hydroxyphenyl)acetamide
CID 43848855
2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 16635742
2-[(8S)-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-fluorophenyl)acetamide
CID 16636295

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 43845797) is N-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(F)cc4)[C@@H](c4ccccc4O)C3C2=O)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The InChIKey is NUMUPEXFSZQKLI-BOMBAVFCSA-N. The full InChI is InChI=1S/C29H22FN3O5S2/c1-15-6-12-18(13-7-15)33-26(36)23-22(19-4-2-3-5-20(19)34)25-28(39-24(23)27(33)37)32(29(38)40-25)14-21(35)31-17-10-8-16(30)9-11-17/h2-13,22-24,34H,14H2,1H3,(H,31,35)/t22-,23?,24?/m0/s1.
What are the key properties of N-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
N-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 575.64 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 43845797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).