3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid

C30H35ClN2O6S — CID 23118137

About 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid

3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 23118137) has the molecular formula C30H35ClN2O6S and a molecular weight of 587.14 g/mol. Its IUPAC name is 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid
• PubChem CID: 23118137
• Molecular Formula: C30H35ClN2O6S
• Molecular Weight: 587.14 g/mol
• Exact Mass: 586.19
• IUPAC Name: 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid
• SMILES: COc1cccc(C2OC(CCc3nc(CCC(=O)O)cs3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C30H35ClN2O6S/c1-30(2,3)17-33-22-11-9-18(31)15-21(22)27(20-7-6-8-23(37-4)28(20)38-5)39-24(29(33)36)12-13-25-32-19(16-40-25)10-14-26(34)35/h6-9,11,15-16,24,27H,10,12-14,17H2,1-5H3,(H,34,35)
• InChIKey: MICKCSZTARMFRY-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.14
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid?

The IUPAC name of 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid (CID 23118137) is 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid.

What is the SMILES notation for 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid?

The canonical SMILES for 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid is COc1cccc(C2OC(CCc3nc(CCC(=O)O)cs3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid?

The InChIKey is MICKCSZTARMFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O6S/c1-30(2,3)17-33-22-11-9-18(31)15-21(22)27(20-7-6-8-23(37-4)28(20)38-5)39-24(29(33)36)12-13-25-32-19(16-40-25)10-14-26(34)35/h6-9,11,15-16,24,27H,10,12-14,17H2,1-5H3,(H,34,35).

What are the key properties of 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid?

3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 587.14 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 23118137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).