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

C21H22Br2N2O4 — CID 40735757

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

3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 40735757) has the molecular formula C21H22Br2N2O4 and a molecular weight of 526.23 g/mol. Its IUPAC name is 3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 40735757
• Molecular Formula: C21H22Br2N2O4
• Molecular Weight: 526.23 g/mol
• Exact Mass: 523.99
• IUPAC Name: 3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• SMILES: O=C(NC[C@@H]1CCCO1)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)c1
• InChI: InChI=1S/C21H22Br2N2O4/c22-17-13-8-14(18(17)23)16-15(13)20(27)25(21(16)28)11-4-1-3-10(7-11)19(26)24-9-12-5-2-6-29-12/h1,3-4,7,12-18H,2,5-6,8-9H2,(H,24,26)/t12-,13-,14+,15-,16-,17-,18+/m0/s1
• InChIKey: MAIRMMVPQMFZTA-LBXREMGKSA-N
• XLogP: 2.88
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.23
LogP ≤ 5	2.88
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 3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 40735757) is 3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for 3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for 3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(NC[C@@H]1CCCO1)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)c1.

What is the InChIKey of 3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The InChIKey is MAIRMMVPQMFZTA-LBXREMGKSA-N. The full InChI is InChI=1S/C21H22Br2N2O4/c22-17-13-8-14(18(17)23)16-15(13)20(27)25(21(16)28)11-4-1-3-10(7-11)19(26)24-9-12-5-2-6-29-12/h1,3-4,7,12-18H,2,5-6,8-9H2,(H,24,26)/t12-,13-,14+,15-,16-,17-,18+/m0/s1.

What are the key properties of 3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 526.23 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 40735757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).