benzyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate

C38H45ClN2O8 — CID 11017914

About benzyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate

benzyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate (PubChem CID 11017914) has the molecular formula C38H45ClN2O8 and a molecular weight of 693.24 g/mol. Its IUPAC name is benzyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate
• PubChem CID: 11017914
• Molecular Formula: C38H45ClN2O8
• Molecular Weight: 693.24 g/mol
• Exact Mass: 692.29
• IUPAC Name: benzyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate
• SMILES: COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)OCc4ccccc4)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C38H45ClN2O8/c1-38(2,24-42)23-41-30-14-13-27(39)20-29(30)35(28-11-8-12-31(46-3)36(28)47-4)49-32(37(41)45)21-33(43)40-17-15-25(16-18-40)19-34(44)48-22-26-9-6-5-7-10-26/h5-14,20,25,32,35,42H,15-19,21-24H2,1-4H3/t32-,35-/m1/s1
• InChIKey: KZAYAIKGCCFYQI-FHPVIJFVSA-N
• XLogP: 5.96
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.24
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate (CID 11017914) is benzyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate.

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

The canonical SMILES for benzyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate is COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)OCc4ccccc4)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.

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

The InChIKey is KZAYAIKGCCFYQI-FHPVIJFVSA-N. The full InChI is InChI=1S/C38H45ClN2O8/c1-38(2,24-42)23-41-30-14-13-27(39)20-29(30)35(28-11-8-12-31(46-3)36(28)47-4)49-32(37(41)45)21-33(43)40-17-15-25(16-18-40)19-34(44)48-22-26-9-6-5-7-10-26/h5-14,20,25,32,35,42H,15-19,21-24H2,1-4H3/t32-,35-/m1/s1.

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

benzyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate has a molecular weight of 693.24 g/mol, XLogP of 5.96, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate is sourced from PubChem (CID 11017914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).