N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide

C24H22BrClN2O3 — CID 98106759

IUPACN-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
SMILESCc1cc(Br)c(Cl)cc1NC(=O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@@H]2C1=O)[C@@H](c1ccccc1)C3
InChIInChI=1S/C24H22BrClN2O3/c1-12-7-17(25)18(26)10-19(12)27-20(29)11-28-23(30)21-14-8-15(13-5-3-2-4-6-13)16(9-14)22(21)24(28)31/h2-7,10,14-16,21-22H,8-9,11H2,1H3,(H,27,29)/t14-,15+,16+,21+,22-/m0/s1
InChIKeyGHMLOAUJNIAWRA-TVYSTNIMSA-N
MW501.81 g/mol
LogP4.77
Rot. Bonds4

About N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide

N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide (PubChem CID 98106759) has the molecular formula C24H22BrClN2O3 and a molecular weight of 501.81 g/mol. Its IUPAC name is N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
PubChem CID98106759
Molecular FormulaC24H22BrClN2O3
Molecular Weight501.81 g/mol
Exact Mass500.05
IUPAC NameN-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
SMILESCc1cc(Br)c(Cl)cc1NC(=O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@@H]2C1=O)[C@@H](c1ccccc1)C3
InChIInChI=1S/C24H22BrClN2O3/c1-12-7-17(25)18(26)10-19(12)27-20(29)11-28-23(30)21-14-8-15(13-5-3-2-4-6-13)16(9-14)22(21)24(28)31/h2-7,10,14-16,21-22H,8-9,11H2,1H3,(H,27,29)/t14-,15+,16+,21+,22-/m0/s1
InChIKeyGHMLOAUJNIAWRA-TVYSTNIMSA-N
XLogP4.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.81
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2,3-dimethylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98319496
N-(4-bromo-3,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98319493
N-(4-bromophenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 124722957
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
2-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 98178074
2-[(1R,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 51980319
2-[(1R,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 98178072
N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 18554771
methyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate
CID 124793293
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-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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide?
The IUPAC name of N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide (CID 98106759) is N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide.
What is the SMILES notation for N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide?
The canonical SMILES for N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide is Cc1cc(Br)c(Cl)cc1NC(=O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@@H]2C1=O)[C@@H](c1ccccc1)C3.
What is the InChIKey of N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide?
The InChIKey is GHMLOAUJNIAWRA-TVYSTNIMSA-N. The full InChI is InChI=1S/C24H22BrClN2O3/c1-12-7-17(25)18(26)10-19(12)27-20(29)11-28-23(30)21-14-8-15(13-5-3-2-4-6-13)16(9-14)22(21)24(28)31/h2-7,10,14-16,21-22H,8-9,11H2,1H3,(H,27,29)/t14-,15+,16+,21+,22-/m0/s1.
What are the key properties of N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide?
N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide has a molecular weight of 501.81 g/mol, XLogP of 4.77, 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)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide is sourced from PubChem (CID 98106759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).