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

C26H22N2O4 — CID 98279148

IUPACN-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
SMILESCC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1
InChIInChI=1S/C26H22N2O4/c1-13(29)14-5-7-16(8-6-14)27-24(30)15-3-2-4-17(11-15)28-25(31)22-18-9-10-19(21-12-20(18)21)23(22)26(28)32/h2-11,18-23H,12H2,1H3,(H,27,30)/t18-,19-,20-,21-,22-,23+/m1/s1
InChIKeyMZFGGOPQZTWAAX-RCQJKQRMSA-N
MW426.47 g/mol
LogP3.70
Rot. Bonds4

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

N-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (PubChem CID 98279148) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
PubChem CID98279148
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC NameN-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
SMILESCC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1
InChIInChI=1S/C26H22N2O4/c1-13(29)14-5-7-16(8-6-14)27-24(30)15-3-2-4-17(11-15)28-25(31)22-18-9-10-19(21-12-20(18)21)23(22)26(28)32/h2-11,18-23H,12H2,1H3,(H,27,30)/t18-,19-,20-,21-,22-,23+/m1/s1
InChIKeyMZFGGOPQZTWAAX-RCQJKQRMSA-N
XLogP3.70
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124719358
3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-fluorophenyl)benzamide
CID 98150555
N-(4-bromophenyl)-3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
CID 5183650
3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide
CID 124724501
ethyl 4-[[3-[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate
CID 98284585
(1S,2S,6R,7R,8R,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2257991
(1R,2S,6S,7R,8S,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98069349
3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)benzamide
CID 98285419
propyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate
CID 124713813
butyl 4-[[3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate
CID 98236108
N-(2,4-dimethylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98278065
N-[4-(2,4-dichlorophenoxy)phenyl]-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98278193

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The IUPAC name of N-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (CID 98279148) is N-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The canonical SMILES for N-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is CC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The InChIKey is MZFGGOPQZTWAAX-RCQJKQRMSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-13(29)14-5-7-16(8-6-14)27-24(30)15-3-2-4-17(11-15)28-25(31)22-18-9-10-19(21-12-20(18)21)23(22)26(28)32/h2-11,18-23H,12H2,1H3,(H,27,30)/t18-,19-,20-,21-,22-,23+/m1/s1.
What are the key properties of N-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
N-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide has a molecular weight of 426.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is sourced from PubChem (CID 98279148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).