N-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-cyanoethyl]acetamide

C27H32ClN3O6 — CID 69144353

About N-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-cyanoethyl]acetamide

N-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-cyanoethyl]acetamide (PubChem CID 69144353) has the molecular formula C27H32ClN3O6 and a molecular weight of 530.02 g/mol. Its IUPAC name is N-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-cyanoethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-cyanoethyl]acetamide
• PubChem CID: 69144353
• Molecular Formula: C27H32ClN3O6
• Molecular Weight: 530.02 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-cyanoethyl]acetamide
• SMILES: COc1cccc([C@H]2O[C@H](C(C#N)CNC(C)=O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C27H32ClN3O6/c1-16(33)30-13-17(12-29)23-26(34)31(14-27(2,3)15-32)21-10-9-18(28)11-20(21)24(37-23)19-7-6-8-22(35-4)25(19)36-5/h6-11,17,23-24,32H,13-15H2,1-5H3,(H,30,33)/t17?,23-,24-/m1/s1
• InChIKey: MTQYBDPSHGCFKN-LQCDLOPMSA-N
• XLogP: 3.47
• TPSA: 121.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.02
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-cyanoethyl]acetamide (CID 69144353) is N-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-cyanoethyl]acetamide.

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

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

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

The InChIKey is MTQYBDPSHGCFKN-LQCDLOPMSA-N. The full InChI is InChI=1S/C27H32ClN3O6/c1-16(33)30-13-17(12-29)23-26(34)31(14-27(2,3)15-32)21-10-9-18(28)11-20(21)24(37-23)19-7-6-8-22(35-4)25(19)36-5/h6-11,17,23-24,32H,13-15H2,1-5H3,(H,30,33)/t17?,23-,24-/m1/s1.

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

N-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-cyanoethyl]acetamide has a molecular weight of 530.02 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-cyanoethyl]acetamide is sourced from PubChem (CID 69144353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).