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

C28H25ClF3NO8 — CID 68920556

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

2-[(3S,5R)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 68920556) has the molecular formula C28H25ClF3NO8 and a molecular weight of 595.95 g/mol. Its IUPAC name is 2-[(3S,5R)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
• PubChem CID: 68920556
• Molecular Formula: C28H25ClF3NO8
• Molecular Weight: 595.95 g/mol
• Exact Mass: 595.12
• IUPAC Name: 2-[(3S,5R)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
• SMILES: COc1ccc(CN2C(=O)[C@H](CC(=O)O)O[C@@H](c3cccc(OC(F)(F)F)c3OC)c3cc(Cl)ccc32)c(OC)c1
• InChI: InChI=1S/C28H25ClF3NO8/c1-37-17-9-7-15(22(12-17)38-2)14-33-20-10-8-16(29)11-19(20)25(40-23(27(33)36)13-24(34)35)18-5-4-6-21(26(18)39-3)41-28(30,31)32/h4-12,23,25H,13-14H2,1-3H3,(H,34,35)/t23-,25-/m0/s1
• InChIKey: ZEDNYKRAUYGKRD-ZCYQVOJMSA-N
• XLogP: 5.76
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.95
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,5R)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 68920556) is 2-[(3S,5R)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,5R)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is COc1ccc(CN2C(=O)[C@H](CC(=O)O)O[C@@H](c3cccc(OC(F)(F)F)c3OC)c3cc(Cl)ccc32)c(OC)c1.

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

The InChIKey is ZEDNYKRAUYGKRD-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H25ClF3NO8/c1-37-17-9-7-15(22(12-17)38-2)14-33-20-10-8-16(29)11-19(20)25(40-23(27(33)36)13-24(34)35)18-5-4-6-21(26(18)39-3)41-28(30,31)32/h4-12,23,25H,13-14H2,1-3H3,(H,34,35)/t23-,25-/m0/s1.

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

2-[(3S,5R)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 595.95 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 68920556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).