(2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide

C21H24Br2N2O3 — CID 100803873

IUPAC(2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide
SMILESCc1ccc(NC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1
InChIInChI=1S/C21H24Br2N2O3/c1-9(2)18(19(26)24-11-6-4-10(3)5-7-11)25-20(27)14-12-8-13(15(14)21(25)28)17(23)16(12)22/h4-7,9,12-18H,8H2,1-3H3,(H,24,26)/t12-,13+,14-,15-,16+,17+,18+/m0/s1
InChIKeyQLLATJSJRGLHJW-SRBGOCBZSA-N
MW512.24 g/mol
LogP3.74
Rot. Bonds4

About (2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide

(2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide (PubChem CID 100803873) has the molecular formula C21H24Br2N2O3 and a molecular weight of 512.24 g/mol. Its IUPAC name is (2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide
PubChem CID100803873
Molecular FormulaC21H24Br2N2O3
Molecular Weight512.24 g/mol
Exact Mass510.02
IUPAC Name(2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide
SMILESCc1ccc(NC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1
InChIInChI=1S/C21H24Br2N2O3/c1-9(2)18(19(26)24-11-6-4-10(3)5-7-11)25-20(27)14-12-8-13(15(14)21(25)28)17(23)16(12)22/h4-7,9,12-18H,8H2,1-3H3,(H,24,26)/t12-,13+,14-,15-,16+,17+,18+/m0/s1
InChIKeyQLLATJSJRGLHJW-SRBGOCBZSA-N
XLogP3.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.24
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)propanamide
CID 124713104
(2R)-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-fluorophenyl)propanamide
CID 98292652
(2R)-N-(4-acetylphenyl)-2-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98292646
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-methylpropyl 4-[[(2S)-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoyl]amino]benzoate
CID 124714211
2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide
CID 3458238
(2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 100807264
(2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124719960
N-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703
(2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)propanamide
CID 124713565
(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124717571
(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methylphenyl)-3-phenylpropanamide
CID 98279616

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide?
The IUPAC name of (2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide (CID 100803873) is (2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide.
What is the SMILES notation for (2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide?
The canonical SMILES for (2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide is Cc1ccc(NC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1.
What is the InChIKey of (2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide?
The InChIKey is QLLATJSJRGLHJW-SRBGOCBZSA-N. The full InChI is InChI=1S/C21H24Br2N2O3/c1-9(2)18(19(26)24-11-6-4-10(3)5-7-11)25-20(27)14-12-8-13(15(14)21(25)28)17(23)16(12)22/h4-7,9,12-18H,8H2,1-3H3,(H,24,26)/t12-,13+,14-,15-,16+,17+,18+/m0/s1.
What are the key properties of (2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide?
(2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide has a molecular weight of 512.24 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methyl-N-(4-methylphenyl)butanamide is sourced from PubChem (CID 100803873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).