N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide

C27H36ClN3O5 — CID 59090874

About N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide

N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide (PubChem CID 59090874) has the molecular formula C27H36ClN3O5 and a molecular weight of 518.05 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
• PubChem CID: 59090874
• Molecular Formula: C27H36ClN3O5
• Molecular Weight: 518.05 g/mol
• Exact Mass: 517.23
• IUPAC Name: N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
• SMILES: COc1cccc([C@H]2O[C@H](CC(=O)NCCCN)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C27H36ClN3O5/c1-27(2,3)16-31-20-11-10-17(28)14-19(20)24(18-8-6-9-21(34-4)25(18)35-5)36-22(26(31)33)15-23(32)30-13-7-12-29/h6,8-11,14,22,24H,7,12-13,15-16,29H2,1-5H3,(H,30,32)/t22-,24-/m1/s1
• InChIKey: JRXZIDNMOALAGZ-ISKFKSNPSA-N
• XLogP: 4.08
• TPSA: 103.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.05
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?

The IUPAC name of N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide (CID 59090874) is N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide.

What is the SMILES notation for N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?

The canonical SMILES for N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide is COc1cccc([C@H]2O[C@H](CC(=O)NCCCN)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?

The InChIKey is JRXZIDNMOALAGZ-ISKFKSNPSA-N. The full InChI is InChI=1S/C27H36ClN3O5/c1-27(2,3)16-31-20-11-10-17(28)14-19(20)24(18-8-6-9-21(34-4)25(18)35-5)36-22(26(31)33)15-23(32)30-13-7-12-29/h6,8-11,14,22,24H,7,12-13,15-16,29H2,1-5H3,(H,30,32)/t22-,24-/m1/s1.

What are the key properties of N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?

N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide has a molecular weight of 518.05 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide is sourced from PubChem (CID 59090874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).