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

C30H35ClN2O7S — CID 23118151

About 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-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-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 23118151) has the molecular formula C30H35ClN2O7S and a molecular weight of 603.14 g/mol. Its IUPAC name is 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-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-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid
• PubChem CID: 23118151
• Molecular Formula: C30H35ClN2O7S
• Molecular Weight: 603.14 g/mol
• Exact Mass: 602.19
• IUPAC Name: 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-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)CO)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C30H35ClN2O7S/c1-30(2,17-34)16-33-22-10-8-18(31)14-21(22)27(20-6-5-7-23(38-3)28(20)39-4)40-24(29(33)37)11-12-25-32-19(15-41-25)9-13-26(35)36/h5-8,10,14-15,24,27,34H,9,11-13,16-17H2,1-4H3,(H,35,36)
• InChIKey: CAWMNJDZBHPYAR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.14
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-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-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid (CID 23118151) is 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-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-(3-hydroxy-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-(3-hydroxy-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)CO)c3ccc(Cl)cc32)c1OC.

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

The InChIKey is CAWMNJDZBHPYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O7S/c1-30(2,17-34)16-33-22-10-8-18(31)14-21(22)27(20-6-5-7-23(38-3)28(20)39-4)40-24(29(33)37)11-12-25-32-19(15-41-25)9-13-26(35)36/h5-8,10,14-15,24,27,34H,9,11-13,16-17H2,1-4H3,(H,35,36).

What are the key properties of 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-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-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 603.14 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 23118151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).