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

C28H21FN4O4S2 — CID 16558114

IUPACN-(4-fluorophenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-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(c4cccnc4)C3C2=O)cc1
InChIInChI=1S/C28H21FN4O4S2/c1-15-4-10-19(11-5-15)33-25(35)22-21(16-3-2-12-30-13-16)24-27(38-23(22)26(33)36)32(28(37)39-24)14-20(34)31-18-8-6-17(29)7-9-18/h2-13,21-23H,14H2,1H3,(H,31,34)
InChIKeyYEAVLACEDXVWCF-UHFFFAOYSA-N
MW560.63 g/mol
LogP4.19
Rot. Bonds5

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

N-(4-fluorophenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 16558114) has the molecular formula C28H21FN4O4S2 and a molecular weight of 560.63 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-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-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
PubChem CID16558114
Molecular FormulaC28H21FN4O4S2
Molecular Weight560.63 g/mol
Exact Mass560.10
IUPAC NameN-(4-fluorophenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-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(c4cccnc4)C3C2=O)cc1
InChIInChI=1S/C28H21FN4O4S2/c1-15-4-10-19(11-5-15)33-25(35)22-21(16-3-2-12-30-13-16)24-27(38-23(22)26(33)36)32(28(37)39-24)14-20(34)31-18-8-6-17(29)7-9-18/h2-13,21-23H,14H2,1H3,(H,31,34)
InChIKeyYEAVLACEDXVWCF-UHFFFAOYSA-N
XLogP4.19
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-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-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 16558114) is N-(4-fluorophenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-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-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-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-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-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(c4cccnc4)C3C2=O)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The InChIKey is YEAVLACEDXVWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O4S2/c1-15-4-10-19(11-5-15)33-25(35)22-21(16-3-2-12-30-13-16)24-27(38-23(22)26(33)36)32(28(37)39-24)14-20(34)31-18-8-6-17(29)7-9-18/h2-13,21-23H,14H2,1H3,(H,31,34).
What are the key properties of N-(4-fluorophenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
N-(4-fluorophenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 560.63 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 16558114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).