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

C25H29Cl2NO4 — CID 11016285

IUPACpropan-2-yl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1O[C@H](c2ccccc2Cl)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C25H29Cl2NO4/c1-15(2)31-22(29)13-21-24(30)28(14-25(3,4)5)20-11-10-16(26)12-18(20)23(32-21)17-8-6-7-9-19(17)27/h6-12,15,21,23H,13-14H2,1-5H3/t21-,23-/m1/s1
InChIKeyMZIFPALIYHUOSQ-FYYLOGMGSA-N
MW478.42 g/mol
LogP6.20
Rot. Bonds5

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

propan-2-yl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate (PubChem CID 11016285) has the molecular formula C25H29Cl2NO4 and a molecular weight of 478.42 g/mol. Its IUPAC name is propan-2-yl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
PubChem CID11016285
Molecular FormulaC25H29Cl2NO4
Molecular Weight478.42 g/mol
Exact Mass477.15
IUPAC Namepropan-2-yl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1O[C@H](c2ccccc2Cl)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C25H29Cl2NO4/c1-15(2)31-22(29)13-21-24(30)28(14-25(3,4)5)20-11-10-16(26)12-18(20)23(32-21)17-8-6-7-9-19(17)27/h6-12,15,21,23H,13-14H2,1-5H3/t21-,23-/m1/s1
InChIKeyMZIFPALIYHUOSQ-FYYLOGMGSA-N
XLogP6.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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
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-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68987930
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
tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate
CID 67813333
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-[(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
(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-[(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-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide
CID 57075485
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
2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde
CID 59090872

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 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) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate is CC(C)OC(=O)C[C@H]1O[C@H](c2ccccc2Cl)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O.
What is the InChIKey of propan-2-yl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
The InChIKey is MZIFPALIYHUOSQ-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H29Cl2NO4/c1-15(2)31-22(29)13-21-24(30)28(14-25(3,4)5)20-11-10-16(26)12-18(20)23(32-21)17-8-6-7-9-19(17)27/h6-12,15,21,23H,13-14H2,1-5H3/t21-,23-/m1/s1.
What are the key properties of propan-2-yl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
propan-2-yl 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 478.42 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 11016285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).