(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one

C25H28ClN3O6 — CID 136657365

About (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one

(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one (PubChem CID 136657365) has the molecular formula C25H28ClN3O6 and a molecular weight of 501.97 g/mol. Its IUPAC name is (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one.

Molecular Properties

• Compound Name: (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one
• PubChem CID: 136657365
• Molecular Formula: C25H28ClN3O6
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.17
• IUPAC Name: (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one
• SMILES: COc1cccc([C@H]2O[C@H](c3noc(=O)[nH]3)C(=O)N(CC(C)(C)C)c3ccc(Cl)c(C)c32)c1OC
• InChI: InChI=1S/C25H28ClN3O6/c1-13-15(26)10-11-16-18(13)20(14-8-7-9-17(32-5)19(14)33-6)34-21(22-27-24(31)35-28-22)23(30)29(16)12-25(2,3)4/h7-11,20-21H,12H2,1-6H3,(H,27,28,31)/t20-,21-/m1/s1
• InChIKey: KQQBSJLHFJXIOB-NHCUHLMSSA-N
• XLogP: 4.58
• TPSA: 106.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one?

The IUPAC name of (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one (CID 136657365) is (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one.

What is the SMILES notation for (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one?

The canonical SMILES for (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one is COc1cccc([C@H]2O[C@H](c3noc(=O)[nH]3)C(=O)N(CC(C)(C)C)c3ccc(Cl)c(C)c32)c1OC.

What is the InChIKey of (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one?

The InChIKey is KQQBSJLHFJXIOB-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H28ClN3O6/c1-13-15(26)10-11-16-18(13)20(14-8-7-9-17(32-5)19(14)33-6)34-21(22-27-24(31)35-28-22)23(30)29(16)12-25(2,3)4/h7-11,20-21H,12H2,1-6H3,(H,27,28,31)/t20-,21-/m1/s1.

What are the key properties of (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one?

(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one has a molecular weight of 501.97 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 136657365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).