N-(4-bromo-3-chloro-2-methylphenyl)-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

C20H18BrClN2O3 — CID 124717704

IUPACN-(4-bromo-3-chloro-2-methylphenyl)-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
SMILESCc1c(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc(Br)c1Cl
InChIInChI=1S/C20H18BrClN2O3/c1-8-14(5-4-13(21)18(8)22)23-15(25)7-24-19(26)16-9-2-3-10(12-6-11(9)12)17(16)20(24)27/h2-5,9-12,16-17H,6-7H2,1H3,(H,23,25)/t9-,10-,11-,12+,16+,17+/m0/s1
InChIKeyYKSLJVDRWYFTOP-YCBBYDHLSA-N
MW449.73 g/mol
LogP3.40
Rot. Bonds3

About N-(4-bromo-3-chloro-2-methylphenyl)-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

N-(4-bromo-3-chloro-2-methylphenyl)-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 (PubChem CID 124717704) has the molecular formula C20H18BrClN2O3 and a molecular weight of 449.73 g/mol. Its IUPAC name is N-(4-bromo-3-chloro-2-methylphenyl)-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.

Molecular Properties

Compound NameN-(4-bromo-3-chloro-2-methylphenyl)-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
PubChem CID124717704
Molecular FormulaC20H18BrClN2O3
Molecular Weight449.73 g/mol
Exact Mass448.02
IUPAC NameN-(4-bromo-3-chloro-2-methylphenyl)-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
SMILESCc1c(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc(Br)c1Cl
InChIInChI=1S/C20H18BrClN2O3/c1-8-14(5-4-13(21)18(8)22)23-15(25)7-24-19(26)16-9-2-3-10(12-6-11(9)12)17(16)20(24)27/h2-5,9-12,16-17H,6-7H2,1H3,(H,23,25)/t9-,10-,11-,12+,16+,17+/m0/s1
InChIKeyYKSLJVDRWYFTOP-YCBBYDHLSA-N
XLogP3.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.73
LogP ≤ 53.40
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'}

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Related Compounds

N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124717702
N-(4-bromo-3-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 98279823
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)-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 7029703
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-(4-bromo-3-chloro-2-methylphenyl)-4-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98279984
N-(5-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124715131
N-(2,4-dichlorophenyl)-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 98160848
N-(4-bromo-3-chloro-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
CID 5010037
N-(2-chlorophenyl)-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 98260579

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chloro-2-methylphenyl)-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?
The IUPAC name of N-(4-bromo-3-chloro-2-methylphenyl)-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 124717704) is N-(4-bromo-3-chloro-2-methylphenyl)-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.
What is the SMILES notation for N-(4-bromo-3-chloro-2-methylphenyl)-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?
The canonical SMILES for N-(4-bromo-3-chloro-2-methylphenyl)-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 is Cc1c(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc(Br)c1Cl.
What is the InChIKey of N-(4-bromo-3-chloro-2-methylphenyl)-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?
The InChIKey is YKSLJVDRWYFTOP-YCBBYDHLSA-N. The full InChI is InChI=1S/C20H18BrClN2O3/c1-8-14(5-4-13(21)18(8)22)23-15(25)7-24-19(26)16-9-2-3-10(12-6-11(9)12)17(16)20(24)27/h2-5,9-12,16-17H,6-7H2,1H3,(H,23,25)/t9-,10-,11-,12+,16+,17+/m0/s1.
What are the key properties of N-(4-bromo-3-chloro-2-methylphenyl)-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?
N-(4-bromo-3-chloro-2-methylphenyl)-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 has a molecular weight of 449.73 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chloro-2-methylphenyl)-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 is sourced from PubChem (CID 124717704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).