2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide

C24H21BrN2O3 — CID 59164724

IUPAC2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide
SMILESCc1cc(N2C(=O)[C@H]3C4C=CC(C4)[C@@]3(CC(=O)Nc3ccccc3)C2=O)ccc1Br
InChIInChI=1S/C24H21BrN2O3/c1-14-11-18(9-10-19(14)25)27-22(29)21-15-7-8-16(12-15)24(21,23(27)30)13-20(28)26-17-5-3-2-4-6-17/h2-11,15-16,21H,12-13H2,1H3,(H,26,28)/t15?,16?,21-,24-/m1/s1
InChIKeyAQHCWWUDVJWSGC-GWACABGHSA-N
MW465.35 g/mol
LogP4.47
Rot. Bonds4

About 2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide

2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide (PubChem CID 59164724) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is 2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide
PubChem CID59164724
Molecular FormulaC24H21BrN2O3
Molecular Weight465.35 g/mol
Exact Mass464.07
IUPAC Name2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide
SMILESCc1cc(N2C(=O)[C@H]3C4C=CC(C4)[C@@]3(CC(=O)Nc3ccccc3)C2=O)ccc1Br
InChIInChI=1S/C24H21BrN2O3/c1-14-11-18(9-10-19(14)25)27-22(29)21-15-7-8-16(12-15)24(21,23(27)30)13-20(28)26-17-5-3-2-4-6-17/h2-11,15-16,21H,12-13H2,1H3,(H,26,28)/t15?,16?,21-,24-/m1/s1
InChIKeyAQHCWWUDVJWSGC-GWACABGHSA-N
XLogP4.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide?
The IUPAC name of 2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide (CID 59164724) is 2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide is Cc1cc(N2C(=O)[C@H]3C4C=CC(C4)[C@@]3(CC(=O)Nc3ccccc3)C2=O)ccc1Br.
What is the InChIKey of 2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide?
The InChIKey is AQHCWWUDVJWSGC-GWACABGHSA-N. The full InChI is InChI=1S/C24H21BrN2O3/c1-14-11-18(9-10-19(14)25)27-22(29)21-15-7-8-16(12-15)24(21,23(27)30)13-20(28)26-17-5-3-2-4-6-17/h2-11,15-16,21H,12-13H2,1H3,(H,26,28)/t15?,16?,21-,24-/m1/s1.
What are the key properties of 2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide?
2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide has a molecular weight of 465.35 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide is sourced from PubChem (CID 59164724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).