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

C23H21BrN2O3 — CID 124722957

IUPACN-(4-bromophenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@@H]2C1=O)[C@@H](c1ccccc1)C3)Nc1ccc(Br)cc1
InChIInChI=1S/C23H21BrN2O3/c24-15-6-8-16(9-7-15)25-19(27)12-26-22(28)20-14-10-17(13-4-2-1-3-5-13)18(11-14)21(20)23(26)29/h1-9,14,17-18,20-21H,10-12H2,(H,25,27)/t14-,17+,18+,20+,21-/m0/s1
InChIKeyTYZOICQAIXRHJL-RUXLODGWSA-N
MW453.34 g/mol
LogP3.81
Rot. Bonds4

About 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

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 (PubChem CID 124722957) has the molecular formula C23H21BrN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
PubChem CID124722957
Molecular FormulaC23H21BrN2O3
Molecular Weight453.34 g/mol
Exact Mass452.07
IUPAC NameN-(4-bromophenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@@H]2C1=O)[C@@H](c1ccccc1)C3)Nc1ccc(Br)cc1
InChIInChI=1S/C23H21BrN2O3/c24-15-6-8-16(9-7-15)25-19(27)12-26-22(28)20-14-10-17(13-4-2-1-3-5-13)18(11-14)21(20)23(26)29/h1-9,14,17-18,20-21H,10-12H2,(H,25,27)/t14-,17+,18+,20+,21-/m0/s1
InChIKeyTYZOICQAIXRHJL-RUXLODGWSA-N
XLogP3.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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,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,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-2,3-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-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
[2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 124724698
N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98329920
N-(4-bromophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304311
2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methylphenyl)acetamide
CID 98164690
2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methylphenyl)acetamide
CID 6567246

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@@H]2C1=O)[C@@H](c1ccccc1)C3)Nc1ccc(Br)cc1.
What is the InChIKey of 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?
The InChIKey is TYZOICQAIXRHJL-RUXLODGWSA-N. The full InChI is InChI=1S/C23H21BrN2O3/c24-15-6-8-16(9-7-15)25-19(27)12-26-22(28)20-14-10-17(13-4-2-1-3-5-13)18(11-14)21(20)23(26)29/h1-9,14,17-18,20-21H,10-12H2,(H,25,27)/t14-,17+,18+,20+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 453.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124722957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).