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

C23H26ClNO6 — CID 24969165

IUPAC2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1ccc([C@H]2O[C@H](CC(=O)O)C(=O)N(CC(C)C)c3ccc(Cl)cc32)c(OC)c1
InChIInChI=1S/C23H26ClNO6/c1-13(2)12-25-18-8-5-14(24)9-17(18)22(31-20(23(25)28)11-21(26)27)16-7-6-15(29-3)10-19(16)30-4/h5-10,13,20,22H,11-12H2,1-4H3,(H,26,27)/t20-,22-/m1/s1
InChIKeyLQQMCJJISPAMKM-IFMALSPDSA-N
MW447.92 g/mol
LogP4.31
Rot. Bonds7

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

2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 24969165) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is 2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID24969165
Molecular FormulaC23H26ClNO6
Molecular Weight447.92 g/mol
Exact Mass447.14
IUPAC Name2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1ccc([C@H]2O[C@H](CC(=O)O)C(=O)N(CC(C)C)c3ccc(Cl)cc32)c(OC)c1
InChIInChI=1S/C23H26ClNO6/c1-13(2)12-25-18-8-5-14(24)9-17(18)22(31-20(23(25)28)11-21(26)27)16-7-6-15(29-3)10-19(16)30-4/h5-10,13,20,22H,11-12H2,1-4H3,(H,26,27)/t20-,22-/m1/s1
InChIKeyLQQMCJJISPAMKM-IFMALSPDSA-N
XLogP4.31
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid with MolForge

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Related Compounds

2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 10203500
2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919127
2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 10160815
(3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 67603146
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-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68920556
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
2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025809
2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide
CID 57075485
tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate
CID 67815484
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 24969165) is 2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is COc1ccc([C@H]2O[C@H](CC(=O)O)C(=O)N(CC(C)C)c3ccc(Cl)cc32)c(OC)c1.
What is the InChIKey of 2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is LQQMCJJISPAMKM-IFMALSPDSA-N. The full InChI is InChI=1S/C23H26ClNO6/c1-13(2)12-25-18-8-5-14(24)9-17(18)22(31-20(23(25)28)11-21(26)27)16-7-6-15(29-3)10-19(16)30-4/h5-10,13,20,22H,11-12H2,1-4H3,(H,26,27)/t20-,22-/m1/s1.
What are the key properties of 2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 447.92 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 24969165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).