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

C21H20BrClN2O3 — CID 98279797

IUPACN-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
SMILESCc1cc(Br)c(Cl)cc1NC(=O)CCN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C21H20BrClN2O3/c1-9-6-14(22)15(23)8-16(9)24-17(26)4-5-25-20(27)18-10-2-3-11(13-7-12(10)13)19(18)21(25)28/h2-3,6,8,10-13,18-19H,4-5,7H2,1H3,(H,24,26)/t10-,11-,12-,13-,18-,19+/m1/s1
InChIKeyWUCNTZOCOIZTND-JWARSOCUSA-N
MW463.76 g/mol
LogP3.79
Rot. Bonds4

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

N-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide (PubChem CID 98279797) has the molecular formula C21H20BrClN2O3 and a molecular weight of 463.76 g/mol. Its IUPAC name is N-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide.

Molecular Properties

Compound NameN-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
PubChem CID98279797
Molecular FormulaC21H20BrClN2O3
Molecular Weight463.76 g/mol
Exact Mass462.03
IUPAC NameN-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
SMILESCc1cc(Br)c(Cl)cc1NC(=O)CCN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C21H20BrClN2O3/c1-9-6-14(22)15(23)8-16(9)24-17(26)4-5-25-20(27)18-10-2-3-11(13-7-12(10)13)19(18)21(25)28/h2-3,6,8,10-13,18-19H,4-5,7H2,1H3,(H,24,26)/t10-,11-,12-,13-,18-,19+/m1/s1
InChIKeyWUCNTZOCOIZTND-JWARSOCUSA-N
XLogP3.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.76
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98322263
N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98279793
N-(4-bromo-2-chlorophenyl)-3-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124716938
N-(4-bromo-2-chlorophenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98087017
N-(4-bromo-2,3-dimethylphenyl)-3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98279776
N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98279260
N-(3-chloro-2-methylphenyl)-3-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124717147
N-(3-chloro-2-methylphenyl)-3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98279586
(2S)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98279963
N-(2-chlorophenyl)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124724001
N-(4-bromo-2,5-dimethylphenyl)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98166095
N-(2,3-dichlorophenyl)-3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124718463

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide?
The IUPAC name of N-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide (CID 98279797) is N-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide.
What is the SMILES notation for N-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide?
The canonical SMILES for N-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide is Cc1cc(Br)c(Cl)cc1NC(=O)CCN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O.
What is the InChIKey of N-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide?
The InChIKey is WUCNTZOCOIZTND-JWARSOCUSA-N. The full InChI is InChI=1S/C21H20BrClN2O3/c1-9-6-14(22)15(23)8-16(9)24-17(26)4-5-25-20(27)18-10-2-3-11(13-7-12(10)13)19(18)21(25)28/h2-3,6,8,10-13,18-19H,4-5,7H2,1H3,(H,24,26)/t10-,11-,12-,13-,18-,19+/m1/s1.
What are the key properties of N-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide?
N-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide has a molecular weight of 463.76 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide is sourced from PubChem (CID 98279797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).