phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate

C28H27Cl2NO4 — CID 11733969

IUPACphenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
SMILESCC(C)(C)CN1C(=O)[C@@H](CC(=O)Oc2ccccc2)O[C@H](c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C28H27Cl2NO4/c1-28(2,3)17-31-23-14-13-18(29)15-21(23)26(20-11-7-8-12-22(20)30)35-24(27(31)33)16-25(32)34-19-9-5-4-6-10-19/h4-15,24,26H,16-17H2,1-3H3/t24-,26-/m1/s1
InChIKeyGPBCFQLQFCYLFZ-AOYPEHQESA-N
MW512.43 g/mol
LogP6.86
Rot. Bonds5

About phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate

phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate (PubChem CID 11733969) has the molecular formula C28H27Cl2NO4 and a molecular weight of 512.43 g/mol. Its IUPAC name is phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
PubChem CID11733969
Molecular FormulaC28H27Cl2NO4
Molecular Weight512.43 g/mol
Exact Mass511.13
IUPAC Namephenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
SMILESCC(C)(C)CN1C(=O)[C@@H](CC(=O)Oc2ccccc2)O[C@H](c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C28H27Cl2NO4/c1-28(2,3)17-31-23-14-13-18(29)15-21(23)26(20-11-7-8-12-22(20)30)35-24(27(31)33)16-25(32)34-19-9-5-4-6-10-19/h4-15,24,26H,16-17H2,1-3H3/t24-,26-/m1/s1
InChIKeyGPBCFQLQFCYLFZ-AOYPEHQESA-N
XLogP6.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11027785
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
2-amino-2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
CID 67604565
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
2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[4-(methylamino)naphthalen-1-yl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 67661159
2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 54245820
1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid
CID 18619528
1-[2-[(3S,5R)-7-chloro-5-(2-chloro-4-methoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
CID 70028830
(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
ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate
CID 139908745
1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
CID 67661291

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
The IUPAC name of phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate (CID 11733969) is phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate.
What is the SMILES notation for phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
The canonical SMILES for phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate is CC(C)(C)CN1C(=O)[C@@H](CC(=O)Oc2ccccc2)O[C@H](c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
The InChIKey is GPBCFQLQFCYLFZ-AOYPEHQESA-N. The full InChI is InChI=1S/C28H27Cl2NO4/c1-28(2,3)17-31-23-14-13-18(29)15-21(23)26(20-11-7-8-12-22(20)30)35-24(27(31)33)16-25(32)34-19-9-5-4-6-10-19/h4-15,24,26H,16-17H2,1-3H3/t24-,26-/m1/s1.
What are the key properties of phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate has a molecular weight of 512.43 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate is sourced from PubChem (CID 11733969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).