2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

C29H30ClNO8 — CID 68920895

About 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 68920895) has the molecular formula C29H30ClNO8 and a molecular weight of 556.01 g/mol. Its IUPAC name is 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
• PubChem CID: 68920895
• Molecular Formula: C29H30ClNO8
• Molecular Weight: 556.01 g/mol
• Exact Mass: 555.17
• IUPAC Name: 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
• SMILES: COc1ccc(CN2C(=O)[C@@H](CC(=O)O)O[C@H](c3cccc(OC)c3OC)c3cc(Cl)c(C)cc32)c(OC)c1
• InChI: InChI=1S/C29H30ClNO8/c1-16-11-22-20(13-21(16)30)27(19-7-6-8-23(36-3)28(19)38-5)39-25(14-26(32)33)29(34)31(22)15-17-9-10-18(35-2)12-24(17)37-4/h6-13,25,27H,14-15H2,1-5H3,(H,32,33)/t25-,27-/m1/s1
• InChIKey: RYUUMYRMSMGKFN-XNMGPUDCSA-N
• XLogP: 5.18
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.01
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 68920895) is 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is COc1ccc(CN2C(=O)[C@@H](CC(=O)O)O[C@H](c3cccc(OC)c3OC)c3cc(Cl)c(C)cc32)c(OC)c1.

What is the InChIKey of 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

The InChIKey is RYUUMYRMSMGKFN-XNMGPUDCSA-N. The full InChI is InChI=1S/C29H30ClNO8/c1-16-11-22-20(13-21(16)30)27(19-7-6-8-23(36-3)28(19)38-5)39-25(14-26(32)33)29(34)31(22)15-17-9-10-18(35-2)12-24(17)37-4/h6-13,25,27H,14-15H2,1-5H3,(H,32,33)/t25-,27-/m1/s1.

What are the key properties of 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 556.01 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 68920895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).