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

C29H29Cl2NO4 — CID 11027785

IUPACbenzyl 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)OCc2ccccc2)O[C@H](c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C29H29Cl2NO4/c1-29(2,3)18-32-24-14-13-20(30)15-22(24)27(21-11-7-8-12-23(21)31)36-25(28(32)34)16-26(33)35-17-19-9-5-4-6-10-19/h4-15,25,27H,16-18H2,1-3H3/t25-,27-/m1/s1
InChIKeyBFBJTRIRCGDLIG-XNMGPUDCSA-N
MW526.46 g/mol
LogP6.99
Rot. Bonds6

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

benzyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate (PubChem CID 11027785) has the molecular formula C29H29Cl2NO4 and a molecular weight of 526.46 g/mol. Its IUPAC name is benzyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
PubChem CID11027785
Molecular FormulaC29H29Cl2NO4
Molecular Weight526.46 g/mol
Exact Mass525.15
IUPAC Namebenzyl 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)OCc2ccccc2)O[C@H](c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C29H29Cl2NO4/c1-29(2,3)18-32-24-14-13-20(30)15-22(24)27(21-11-7-8-12-23(21)31)36-25(28(32)34)16-26(33)35-17-19-9-5-4-6-10-19/h4-15,25,27H,16-18H2,1-3H3/t25-,27-/m1/s1
InChIKeyBFBJTRIRCGDLIG-XNMGPUDCSA-N
XLogP6.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11733969
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
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 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate
CID 139908745
benzyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate
CID 11017914
ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68987202
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 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
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

Frequently Asked Questions

What is the IUPAC name of benzyl 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 benzyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate (CID 11027785) is benzyl 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 benzyl 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 benzyl 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)OCc2ccccc2)O[C@H](c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of benzyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
The InChIKey is BFBJTRIRCGDLIG-XNMGPUDCSA-N. The full InChI is InChI=1S/C29H29Cl2NO4/c1-29(2,3)18-32-24-14-13-20(30)15-22(24)27(21-11-7-8-12-23(21)31)36-25(28(32)34)16-26(33)35-17-19-9-5-4-6-10-19/h4-15,25,27H,16-18H2,1-3H3/t25-,27-/m1/s1.
What are the key properties of benzyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
benzyl 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 526.46 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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 11027785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).