ethyl 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]acetate

C32H37ClN2O9 — CID 86623241

About ethyl 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]acetate

ethyl 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]acetate (PubChem CID 86623241) has the molecular formula C32H37ClN2O9 and a molecular weight of 629.11 g/mol. Its IUPAC name is ethyl 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]acetate
• PubChem CID: 86623241
• Molecular Formula: C32H37ClN2O9
• Molecular Weight: 629.11 g/mol
• Exact Mass: 628.22
• IUPAC Name: ethyl 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]acetate
• SMILES: CCOC(=O)Cc1cnc(C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)o1
• InChI: InChI=1S/C32H37ClN2O9/c1-7-41-28(37)14-21-16-34-27(43-21)15-26-31(38)35(17-32(3,4)18-42-19(2)36)24-12-11-20(33)13-23(24)29(44-26)22-9-8-10-25(39-5)30(22)40-6/h8-13,16,26,29H,7,14-15,17-18H2,1-6H3/t26-,29-/m1/s1
• InChIKey: YIQGWJLADHAZAB-GGXMVOPNSA-N
• XLogP: 5.10
• TPSA: 126.63 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.11
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]acetate (CID 86623241) is ethyl 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]acetate is CCOC(=O)Cc1cnc(C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)o1.

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

The InChIKey is YIQGWJLADHAZAB-GGXMVOPNSA-N. The full InChI is InChI=1S/C32H37ClN2O9/c1-7-41-28(37)14-21-16-34-27(43-21)15-26-31(38)35(17-32(3,4)18-42-19(2)36)24-12-11-20(33)13-23(24)29(44-26)22-9-8-10-25(39-5)30(22)40-6/h8-13,16,26,29H,7,14-15,17-18H2,1-6H3/t26-,29-/m1/s1.

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

ethyl 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]acetate has a molecular weight of 629.11 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]acetate is sourced from PubChem (CID 86623241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).