2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde

C24H28ClNO3 — CID 59090872

About 2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde

2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde (PubChem CID 59090872) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde
• PubChem CID: 59090872
• Molecular Formula: C24H28ClNO3
• Molecular Weight: 413.95 g/mol
• Exact Mass: 413.18
• IUPAC Name: 2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde
• SMILES: Cc1cccc([C@H]2O[C@H](CC=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1C
• InChI: InChI=1S/C24H28ClNO3/c1-15-7-6-8-18(16(15)2)22-19-13-17(25)9-10-20(19)26(14-24(3,4)5)23(28)21(29-22)11-12-27/h6-10,12-13,21-22H,11,14H2,1-5H3/t21-,22-/m1/s1
• InChIKey: OPZNTLCEKOXABJ-FGZHOGPDSA-N
• XLogP: 5.41
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.95
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde?

The IUPAC name of 2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde (CID 59090872) is 2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde.

What is the SMILES notation for 2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde?

The canonical SMILES for 2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde is Cc1cccc([C@H]2O[C@H](CC=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1C.

What is the InChIKey of 2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde?

The InChIKey is OPZNTLCEKOXABJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H28ClNO3/c1-15-7-6-8-18(16(15)2)22-19-13-17(25)9-10-20(19)26(14-24(3,4)5)23(28)21(29-22)11-12-27/h6-10,12-13,21-22H,11,14H2,1-5H3/t21-,22-/m1/s1.

What are the key properties of 2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde?

2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde has a molecular weight of 413.95 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde is sourced from PubChem (CID 59090872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).