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

C21H25BrClN3O5 — CID 23981815

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

(5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981815) has the molecular formula C21H25BrClN3O5 and a molecular weight of 514.80 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-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)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23981815
• Molecular Formula: C21H25BrClN3O5
• Molecular Weight: 514.80 g/mol
• Exact Mass: 513.07
• IUPAC Name: (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCNC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)Nc2ccc(Cl)cc2)N(CCO)C(=O)[C@H]13
• InChI: InChI=1S/C21H25BrClN3O5/c1-2-7-24-18(28)14-15-20(30)26(8-9-27)17(21(15)10-13(22)16(14)31-21)19(29)25-12-5-3-11(23)4-6-12/h3-6,13-17,27H,2,7-10H2,1H3,(H,24,28)(H,25,29)/t13?,14-,15+,16-,17?,21?/m1/s1
• InChIKey: ICHVPHZSZJINHJ-JTWCTLTRSA-N
• XLogP: 1.54
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.80
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-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)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981815) is (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-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)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-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)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)Nc2ccc(Cl)cc2)N(CCO)C(=O)[C@H]13.

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

The InChIKey is ICHVPHZSZJINHJ-JTWCTLTRSA-N. The full InChI is InChI=1S/C21H25BrClN3O5/c1-2-7-24-18(28)14-15-20(30)26(8-9-27)17(21(15)10-13(22)16(14)31-21)19(29)25-12-5-3-11(23)4-6-12/h3-6,13-17,27H,2,7-10H2,1H3,(H,24,28)(H,25,29)/t13?,14-,15+,16-,17?,21?/m1/s1.

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

(5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 514.80 g/mol, XLogP of 1.54, 7 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-(4-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).