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

C28H30ClN2O7S- — CID 59805606

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

2-[2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]acetate (PubChem CID 59805606) has the molecular formula C28H30ClN2O7S- and a molecular weight of 574.08 g/mol. Its IUPAC name is 2-[2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]acetate
• PubChem CID: 59805606
• Molecular Formula: C28H30ClN2O7S-
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.15
• IUPAC Name: 2-[2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]acetate
• SMILES: COc1cccc([C@H]2O[C@H](Cc3ncc(CC(=O)[O-])s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C28H31ClN2O7S/c1-28(2,15-32)14-31-20-9-8-16(29)10-19(20)25(18-6-5-7-21(36-3)26(18)37-4)38-22(27(31)35)12-23-30-13-17(39-23)11-24(33)34/h5-10,13,22,25,32H,11-12,14-15H2,1-4H3,(H,33,34)/p-1/t22-,25-/m1/s1
• InChIKey: WAAVPQWPKQGTEZ-RCZVLFRGSA-M
• XLogP: 3.19
• TPSA: 121.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]acetate (CID 59805606) is 2-[2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]acetate.

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

The canonical SMILES for 2-[2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]acetate is COc1cccc([C@H]2O[C@H](Cc3ncc(CC(=O)[O-])s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.

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

The InChIKey is WAAVPQWPKQGTEZ-RCZVLFRGSA-M. The full InChI is InChI=1S/C28H31ClN2O7S/c1-28(2,15-32)14-31-20-9-8-16(29)10-19(20)25(18-6-5-7-21(36-3)26(18)37-4)38-22(27(31)35)12-23-30-13-17(39-23)11-24(33)34/h5-10,13,22,25,32H,11-12,14-15H2,1-4H3,(H,33,34)/p-1/t22-,25-/m1/s1.

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

2-[2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]acetate has a molecular weight of 574.08 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 59805606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).