(5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H33BrClN3O6 — CID 23981854

About (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981854) has the molecular formula C33H33BrClN3O6 and a molecular weight of 683.00 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23981854
• Molecular Formula: C33H33BrClN3O6
• Molecular Weight: 683.00 g/mol
• Exact Mass: 681.12
• IUPAC Name: (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@H]2[C@@H]3OC4(CC3Br)C(C(=O)Nc3ccc(Cl)cc3)N([C@@H](CO)Cc3ccccc3)C(=O)[C@H]24)cc1
• InChI: InChI=1S/C33H33BrClN3O6/c1-2-43-24-14-12-22(13-15-24)36-30(40)26-27-32(42)38(23(18-39)16-19-6-4-3-5-7-19)29(33(27)17-25(34)28(26)44-33)31(41)37-21-10-8-20(35)9-11-21/h3-15,23,25-29,39H,2,16-18H2,1H3,(H,36,40)(H,37,41)/t23-,25?,26-,27+,28-,29?,33?/m1/s1
• InChIKey: SYPMBPFVVRWPIS-ACNBJAQRSA-N
• XLogP: 4.67
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.00
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981854) is (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@@H]3OC4(CC3Br)C(C(=O)Nc3ccc(Cl)cc3)N([C@@H](CO)Cc3ccccc3)C(=O)[C@H]24)cc1.

What is the InChIKey of (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is SYPMBPFVVRWPIS-ACNBJAQRSA-N. The full InChI is InChI=1S/C33H33BrClN3O6/c1-2-43-24-14-12-22(13-15-24)36-30(40)26-27-32(42)38(23(18-39)16-19-6-4-3-5-7-19)29(33(27)17-25(34)28(26)44-33)31(41)37-21-10-8-20(35)9-11-21/h3-15,23,25-29,39H,2,16-18H2,1H3,(H,36,40)(H,37,41)/t23-,25?,26-,27+,28-,29?,33?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 683.00 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).