ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate

C27H25Cl2NO4 — CID 139908745

IUPACethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate
SMILESCCOC(=O)CC[C@H]1O[C@H](c2ccccc2Cl)c2cc(Cl)ccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H25Cl2NO4/c1-2-33-25(31)15-14-24-27(32)30(17-18-8-4-3-5-9-18)23-13-12-19(28)16-21(23)26(34-24)20-10-6-7-11-22(20)29/h3-13,16,24,26H,2,14-15,17H2,1H3/t24-,26-/m1/s1
InChIKeyKCGYQVCBVMSNPG-AOYPEHQESA-N
MW498.41 g/mol
LogP6.36
Rot. Bonds7

About ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate

ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate (PubChem CID 139908745) has the molecular formula C27H25Cl2NO4 and a molecular weight of 498.41 g/mol. Its IUPAC name is ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate
PubChem CID139908745
Molecular FormulaC27H25Cl2NO4
Molecular Weight498.41 g/mol
Exact Mass497.12
IUPAC Nameethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate
SMILESCCOC(=O)CC[C@H]1O[C@H](c2ccccc2Cl)c2cc(Cl)ccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H25Cl2NO4/c1-2-33-25(31)15-14-24-27(32)30(17-18-8-4-3-5-9-18)23-13-12-19(28)16-21(23)26(34-24)20-10-6-7-11-22(20)29/h3-13,16,24,26H,2,14-15,17H2,1H3/t24-,26-/m1/s1
InChIKeyKCGYQVCBVMSNPG-AOYPEHQESA-N
XLogP6.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate with MolForge

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Related Compounds

ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate
CID 139908756
benzyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11027785
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
(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
phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11733969
2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde
CID 57219566
propan-2-yl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11016285
ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68987930
4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid
CID 151809060
ethyl 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride
CID 68989879
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
ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride
CID 68989884

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate?
The IUPAC name of ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate (CID 139908745) is ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate is CCOC(=O)CC[C@H]1O[C@H](c2ccccc2Cl)c2cc(Cl)ccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate?
The InChIKey is KCGYQVCBVMSNPG-AOYPEHQESA-N. The full InChI is InChI=1S/C27H25Cl2NO4/c1-2-33-25(31)15-14-24-27(32)30(17-18-8-4-3-5-9-18)23-13-12-19(28)16-21(23)26(34-24)20-10-6-7-11-22(20)29/h3-13,16,24,26H,2,14-15,17H2,1H3/t24-,26-/m1/s1.
What are the key properties of ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate?
ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate has a molecular weight of 498.41 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate is sourced from PubChem (CID 139908745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).