3-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]propanoic acid

C28H32ClN3O7 — CID 59805544

About 3-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 59805544) has the molecular formula C28H32ClN3O7 and a molecular weight of 558.03 g/mol. Its IUPAC name is 3-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
• PubChem CID: 59805544
• Molecular Formula: C28H32ClN3O7
• Molecular Weight: 558.03 g/mol
• Exact Mass: 557.19
• IUPAC Name: 3-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
• SMILES: COc1cccc([C@H]2O[C@H](Cc3noc(CCC(=O)O)n3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C28H32ClN3O7/c1-28(2,3)15-32-19-10-9-16(29)13-18(19)25(17-7-6-8-20(36-4)26(17)37-5)38-21(27(32)35)14-22-30-23(39-31-22)11-12-24(33)34/h6-10,13,21,25H,11-12,14-15H2,1-5H3,(H,33,34)/t21-,25-/m1/s1
• InChIKey: CYSDRTXUPNYCBY-PXDATVDWSA-N
• XLogP: 4.87
• TPSA: 124.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.03
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]propanoic acid (CID 59805544) is 3-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

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

The canonical SMILES for 3-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]propanoic acid is COc1cccc([C@H]2O[C@H](Cc3noc(CCC(=O)O)n3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC.

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

The InChIKey is CYSDRTXUPNYCBY-PXDATVDWSA-N. The full InChI is InChI=1S/C28H32ClN3O7/c1-28(2,3)15-32-19-10-9-16(29)13-18(19)25(17-7-6-8-20(36-4)26(17)37-5)38-21(27(32)35)14-22-30-23(39-31-22)11-12-24(33)34/h6-10,13,21,25H,11-12,14-15H2,1-5H3,(H,33,34)/t21-,25-/m1/s1.

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

3-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 558.03 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 59805544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).