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

C25H25BrClN3O5 — CID 23954202

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

(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23954202) has the molecular formula C25H25BrClN3O5 and a molecular weight of 562.85 g/mol. Its IUPAC name is (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23954202
• Molecular Formula: C25H25BrClN3O5
• Molecular Weight: 562.85 g/mol
• Exact Mass: 561.07
• IUPAC Name: (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: O=C(Nc1ccccc1Cl)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3OC12CC3Br
• InChI: InChI=1S/C25H25BrClN3O5/c26-15-12-25-19(18(20(15)35-25)22(32)28-13-14-6-2-1-3-7-14)24(34)30(10-11-31)21(25)23(33)29-17-9-5-4-8-16(17)27/h1-9,15,18-21,31H,10-13H2,(H,28,32)(H,29,33)/t15?,18-,19-,20-,21?,25?/m0/s1
• InChIKey: ZABRJQFUVADXEO-ZMFXMMSESA-N
• XLogP: 2.34
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.85
LogP ≤ 5	2.34
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,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23954202) is (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(Nc1ccccc1Cl)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3OC12CC3Br.

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

The InChIKey is ZABRJQFUVADXEO-ZMFXMMSESA-N. The full InChI is InChI=1S/C25H25BrClN3O5/c26-15-12-25-19(18(20(15)35-25)22(32)28-13-14-6-2-1-3-7-14)24(34)30(10-11-31)21(25)23(33)29-17-9-5-4-8-16(17)27/h1-9,15,18-21,31H,10-13H2,(H,28,32)(H,29,33)/t15?,18-,19-,20-,21?,25?/m0/s1.

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

(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 562.85 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23954202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).