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

C28H28ClNO8 — CID 68919127

IUPAC2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)C(CC(=O)O)OC(c3cccc(OC)c3OC)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C28H28ClNO8/c1-34-18-10-8-16(23(13-18)36-3)15-30-21-11-9-17(29)12-20(21)26(38-24(28(30)33)14-25(31)32)19-6-5-7-22(35-2)27(19)37-4/h5-13,24,26H,14-15H2,1-4H3,(H,31,32)
InChIKeyIUFMGNZOAQOTBE-UHFFFAOYSA-N
MW541.98 g/mol
LogP4.87
Rot. Bonds9

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

2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 68919127) has the molecular formula C28H28ClNO8 and a molecular weight of 541.98 g/mol. Its IUPAC name is 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID68919127
Molecular FormulaC28H28ClNO8
Molecular Weight541.98 g/mol
Exact Mass541.15
IUPAC Name2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)C(CC(=O)O)OC(c3cccc(OC)c3OC)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C28H28ClNO8/c1-34-18-10-8-16(23(13-18)36-3)15-30-21-11-9-17(29)12-20(21)26(38-24(28(30)33)14-25(31)32)19-6-5-7-22(35-2)27(19)37-4/h5-13,24,26H,14-15H2,1-4H3,(H,31,32)
InChIKeyIUFMGNZOAQOTBE-UHFFFAOYSA-N
XLogP4.87
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.98
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919582
2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68920889
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
ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68916406
ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate
CID 87623031
2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 70036534
ethyl 6-[[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-5-oxohexanoate
CID 68921465
2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919958
3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid
CID 23110457
methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate
CID 68916832
2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 68987076

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 68919127) is 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is COc1ccc(CN2C(=O)C(CC(=O)O)OC(c3cccc(OC)c3OC)c3cc(Cl)ccc32)c(OC)c1.
What is the InChIKey of 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is IUFMGNZOAQOTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO8/c1-34-18-10-8-16(23(13-18)36-3)15-30-21-11-9-17(29)12-20(21)26(38-24(28(30)33)14-25(31)32)19-6-5-7-22(35-2)27(19)37-4/h5-13,24,26H,14-15H2,1-4H3,(H,31,32).
What are the key properties of 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 541.98 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 68919127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).