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

C26H23ClN2O3 — CID 100807946

IUPACN-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide
SMILESCc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)C(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C26H23ClN2O3/c1-14-7-8-16(11-21(14)27)28(24(30)15-5-3-2-4-6-15)13-29-25(31)22-17-9-10-18(20-12-19(17)20)23(22)26(29)32/h2-11,17-20,22-23H,12-13H2,1H3/t17-,18-,19-,20+,22+,23+/m1/s1
InChIKeyCAZYEQBHRKXPQS-NFOZHWPDSA-N
MW446.93 g/mol
LogP4.31
Rot. Bonds4

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

N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide (PubChem CID 100807946) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide
PubChem CID100807946
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC NameN-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide
SMILESCc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)C(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C26H23ClN2O3/c1-14-7-8-16(11-21(14)27)28(24(30)15-5-3-2-4-6-15)13-29-25(31)22-17-9-10-18(20-12-19(17)20)23(22)26(29)32/h2-11,17-20,22-23H,12-13H2,1H3/t17-,18-,19-,20+,22+,23+/m1/s1
InChIKeyCAZYEQBHRKXPQS-NFOZHWPDSA-N
XLogP4.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide
CID 19646350
N-(3-chloro-4-methylphenyl)-N-[[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 124712736
N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 98106085
N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methylphenyl)benzamide
CID 3616949
N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
CID 3719137
2-chloro-N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-phenylbenzamide
CID 98106563
N-(3-acetylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide
CID 17258812
N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide
CID 98320323
2-chloro-N-(4-chlorophenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
CID 19646291
N-(3,4-dimethylphenyl)-N-[[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]acetamide
CID 124715510
3,4-dichloro-N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide
CID 124716881
N-[[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(4-methylphenyl)benzamide
CID 100807917

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide (CID 100807946) is N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide is Cc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)C(=O)c2ccccc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide?
The InChIKey is CAZYEQBHRKXPQS-NFOZHWPDSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-14-7-8-16(11-21(14)27)28(24(30)15-5-3-2-4-6-15)13-29-25(31)22-17-9-10-18(20-12-19(17)20)23(22)26(29)32/h2-11,17-20,22-23H,12-13H2,1H3/t17-,18-,19-,20+,22+,23+/m1/s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide?
N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide has a molecular weight of 446.93 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide is sourced from PubChem (CID 100807946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).