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

C32H38ClN3O9 — CID 86623245

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

ethyl 2-[5-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-3-oxo-1H-pyrazol-2-yl]acetate (PubChem CID 86623245) has the molecular formula C32H38ClN3O9 and a molecular weight of 644.12 g/mol. Its IUPAC name is ethyl 2-[5-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-3-oxo-1H-pyrazol-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-3-oxo-1H-pyrazol-2-yl]acetate
• PubChem CID: 86623245
• Molecular Formula: C32H38ClN3O9
• Molecular Weight: 644.12 g/mol
• Exact Mass: 643.23
• IUPAC Name: ethyl 2-[5-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-3-oxo-1H-pyrazol-2-yl]acetate
• SMILES: CCOC(=O)Cn1[nH]c(C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)cc1=O
• InChI: InChI=1S/C32H38ClN3O9/c1-7-43-28(39)16-36-27(38)15-21(34-36)14-26-31(40)35(17-32(3,4)18-44-19(2)37)24-12-11-20(33)13-23(24)29(45-26)22-9-8-10-25(41-5)30(22)42-6/h8-13,15,26,29,34H,7,14,16-18H2,1-6H3/t26-,29-/m1/s1
• InChIKey: FQIMXVMSDKPYFA-GGXMVOPNSA-N
• XLogP: 4.06
• TPSA: 138.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.12
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[5-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-3-oxo-1H-pyrazol-2-yl]acetate (CID 86623245) is ethyl 2-[5-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-3-oxo-1H-pyrazol-2-yl]acetate.

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

The canonical SMILES for ethyl 2-[5-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-3-oxo-1H-pyrazol-2-yl]acetate is CCOC(=O)Cn1[nH]c(C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)cc1=O.

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

The InChIKey is FQIMXVMSDKPYFA-GGXMVOPNSA-N. The full InChI is InChI=1S/C32H38ClN3O9/c1-7-43-28(39)16-36-27(38)15-21(34-36)14-26-31(40)35(17-32(3,4)18-44-19(2)37)24-12-11-20(33)13-23(24)29(45-26)22-9-8-10-25(41-5)30(22)42-6/h8-13,15,26,29,34H,7,14,16-18H2,1-6H3/t26-,29-/m1/s1.

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

ethyl 2-[5-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-3-oxo-1H-pyrazol-2-yl]acetate has a molecular weight of 644.12 g/mol, XLogP of 4.06, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-3-oxo-1H-pyrazol-2-yl]acetate is sourced from PubChem (CID 86623245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).