2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide

C23H22N4O4 — CID 124813833

IUPAC2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCc1ccc(-c2noc(CNC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)n2)cc1
InChIInChI=1S/C23H22N4O4/c1-11-2-4-12(5-3-11)21-25-18(31-26-21)9-24-17(28)10-27-22(29)19-13-6-7-14(16-8-15(13)16)20(19)23(27)30/h2-7,13-16,19-20H,8-10H2,1H3,(H,24,28)/t13-,14-,15-,16+,19-,20+/m0/s1
InChIKeyKFSMOVLCLURSAS-DEGRCIOYSA-N
MW418.45 g/mol
LogP1.71
Rot. Bonds5

About 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide

2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide (PubChem CID 124813833) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
PubChem CID124813833
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCc1ccc(-c2noc(CNC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)n2)cc1
InChIInChI=1S/C23H22N4O4/c1-11-2-4-12(5-3-11)21-25-18(31-26-21)9-24-17(28)10-27-22(29)19-13-6-7-14(16-8-15(13)16)20(19)23(27)30/h2-7,13-16,19-20H,8-10H2,1H3,(H,24,28)/t13-,14-,15-,16+,19-,20+/m0/s1
InChIKeyKFSMOVLCLURSAS-DEGRCIOYSA-N
XLogP1.71
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide with MolForge

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Related Compounds

2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 124536568
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
2-(3,4-dimethylphenyl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 50875098
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide
CID 6485256
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide
CID 5205082
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 98365302
N-[[3-[4-(4-methylphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 53103259
N-butyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 46508857
2-(2,5-dimethylphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50875120
N-(3,4-dimethylphenyl)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124715303
(2S)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 29115342
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 98142742

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The IUPAC name of 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide (CID 124813833) is 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide is Cc1ccc(-c2noc(CNC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)n2)cc1.
What is the InChIKey of 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The InChIKey is KFSMOVLCLURSAS-DEGRCIOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-11-2-4-12(5-3-11)21-25-18(31-26-21)9-24-17(28)10-27-22(29)19-13-6-7-14(16-8-15(13)16)20(19)23(27)30/h2-7,13-16,19-20H,8-10H2,1H3,(H,24,28)/t13-,14-,15-,16+,19-,20+/m0/s1.
What are the key properties of 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide has a molecular weight of 418.45 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide is sourced from PubChem (CID 124813833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).