(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

C20H20Br2N2O4 — CID 98292646

About (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

(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 (PubChem CID 98292646) has the molecular formula C20H20Br2N2O4 and a molecular weight of 512.20 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 98292646
• Molecular Formula: C20H20Br2N2O4
• Molecular Weight: 512.20 g/mol
• Exact Mass: 509.98
• IUPAC Name: (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
• SMILES: CC(=O)c1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C20H20Br2N2O4/c1-8(18(26)23-11-5-3-10(4-6-11)9(2)25)24-19(27)14-12-7-13(15(14)20(24)28)17(22)16(12)21/h3-6,8,12-17H,7H2,1-2H3,(H,23,26)/t8-,12+,13+,14+,15+,16-,17+/m1/s1
• InChIKey: GSSHMADOQRCHEI-BEDVUQBCSA-N
• XLogP: 2.99
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.20
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(=O)c1ccc(NC(=O)[C@@H](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)-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?

The InChIKey is GSSHMADOQRCHEI-BEDVUQBCSA-N. The full InChI is InChI=1S/C20H20Br2N2O4/c1-8(18(26)23-11-5-3-10(4-6-11)9(2)25)24-19(27)14-12-7-13(15(14)20(24)28)17(22)16(12)21/h3-6,8,12-17H,7H2,1-2H3,(H,23,26)/t8-,12+,13+,14+,15+,16-,17+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 512.20 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 98292646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).