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

C25H25BrN2O3 — CID 98319493

IUPACN-(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
SMILESCc1cc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)cc(C)c1Br
InChIInChI=1S/C25H25BrN2O3/c1-13-8-17(9-14(2)23(13)26)27-20(29)12-28-24(30)21-16-10-18(15-6-4-3-5-7-15)19(11-16)22(21)25(28)31/h3-9,16,18-19,21-22H,10-12H2,1-2H3,(H,27,29)/t16-,18+,19+,21-,22-/m0/s1
InChIKeyIOFCYRHNODJGOY-DUYZSDFPSA-N
MW481.39 g/mol
LogP4.43
Rot. Bonds4

About 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

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 (PubChem CID 98319493) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID98319493
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC NameN-(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
SMILESCc1cc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)cc(C)c1Br
InChIInChI=1S/C25H25BrN2O3/c1-13-8-17(9-14(2)23(13)26)27-20(29)12-28-24(30)21-16-10-18(15-6-4-3-5-7-15)19(11-16)22(21)25(28)31/h3-9,16,18-19,21-22H,10-12H2,1-2H3,(H,27,29)/t16-,18+,19+,21-,22-/m0/s1
InChIKeyIOFCYRHNODJGOY-DUYZSDFPSA-N
XLogP4.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98106759
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
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-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98338341
[2-(4-methylphenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 98280614
N-(3,4-dimethylphenyl)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 11870115
N-(3,4-dimethylphenyl)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98331724
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)cc(C)c1Br.
What is the InChIKey of 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?
The InChIKey is IOFCYRHNODJGOY-DUYZSDFPSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c1-13-8-17(9-14(2)23(13)26)27-20(29)12-28-24(30)21-16-10-18(15-6-4-3-5-7-15)19(11-16)22(21)25(28)31/h3-9,16,18-19,21-22H,10-12H2,1-2H3,(H,27,29)/t16-,18+,19+,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 481.39 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98319493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).