(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C22H27BrClN3O5 — CID 23813315

About (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23813315) has the molecular formula C22H27BrClN3O5 and a molecular weight of 528.83 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23813315
• Molecular Formula: C22H27BrClN3O5
• Molecular Weight: 528.83 g/mol
• Exact Mass: 527.08
• IUPAC Name: (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CNC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)Nc2ccccc2Cl)N(CCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C22H27BrClN3O5/c1-25-19(29)15-16-21(31)27(9-5-2-6-10-28)18(22(16)11-12(23)17(15)32-22)20(30)26-14-8-4-3-7-13(14)24/h3-4,7-8,12,15-18,28H,2,5-6,9-11H2,1H3,(H,25,29)(H,26,30)/t12?,15-,16+,17-,18?,22?/m1/s1
• InChIKey: LVLSMWKCKBMSGI-WPSYVJQVSA-N
• XLogP: 1.94
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.83
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813315) is (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)Nc2ccccc2Cl)N(CCCCCO)C(=O)[C@H]13.

What is the InChIKey of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is LVLSMWKCKBMSGI-WPSYVJQVSA-N. The full InChI is InChI=1S/C22H27BrClN3O5/c1-25-19(29)15-16-21(31)27(9-5-2-6-10-28)18(22(16)11-12(23)17(15)32-22)20(30)26-14-8-4-3-7-13(14)24/h3-4,7-8,12,15-18,28H,2,5-6,9-11H2,1H3,(H,25,29)(H,26,30)/t12?,15-,16+,17-,18?,22?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 528.83 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23813315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).