[3-[(3R,5S)-7-chloro-3-[(E)-3-cyanoprop-2-enyl]-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate

C28H31ClN2O6 — CID 69247039

About [3-[(3R,5S)-7-chloro-3-[(E)-3-cyanoprop-2-enyl]-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate

[3-[(3R,5S)-7-chloro-3-[(E)-3-cyanoprop-2-enyl]-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate (PubChem CID 69247039) has the molecular formula C28H31ClN2O6 and a molecular weight of 527.02 g/mol. Its IUPAC name is [3-[(3R,5S)-7-chloro-3-[(E)-3-cyanoprop-2-enyl]-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[(3R,5S)-7-chloro-3-[(E)-3-cyanoprop-2-enyl]-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 69247039
• Molecular Formula: C28H31ClN2O6
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.19
• IUPAC Name: [3-[(3R,5S)-7-chloro-3-[(E)-3-cyanoprop-2-enyl]-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
• SMILES: COc1cccc([C@H]2O[C@H](C/C=C/C#N)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C28H31ClN2O6/c1-18(32)36-17-28(2,3)16-31-22-13-12-19(29)15-21(22)25(37-24(27(31)33)10-6-7-14-30)20-9-8-11-23(34-4)26(20)35-5/h6-9,11-13,15,24-25H,10,16-17H2,1-5H3/b7-6+/t24-,25-/m1/s1
• InChIKey: TVCCCIDQASPXMR-YCIQDFCWSA-N
• XLogP: 5.24
• TPSA: 98.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[(3R,5S)-7-chloro-3-[(E)-3-cyanoprop-2-enyl]-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate (CID 69247039) is [3-[(3R,5S)-7-chloro-3-[(E)-3-cyanoprop-2-enyl]-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate.

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

The canonical SMILES for [3-[(3R,5S)-7-chloro-3-[(E)-3-cyanoprop-2-enyl]-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate is COc1cccc([C@H]2O[C@H](C/C=C/C#N)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of [3-[(3R,5S)-7-chloro-3-[(E)-3-cyanoprop-2-enyl]-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is TVCCCIDQASPXMR-YCIQDFCWSA-N. The full InChI is InChI=1S/C28H31ClN2O6/c1-18(32)36-17-28(2,3)16-31-22-13-12-19(29)15-21(22)25(37-24(27(31)33)10-6-7-14-30)20-9-8-11-23(34-4)26(20)35-5/h6-9,11-13,15,24-25H,10,16-17H2,1-5H3/b7-6+/t24-,25-/m1/s1.

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

[3-[(3R,5S)-7-chloro-3-[(E)-3-cyanoprop-2-enyl]-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 527.02 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3R,5S)-7-chloro-3-[(E)-3-cyanoprop-2-enyl]-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 69247039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).