[3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate

C33H45ClN2O7Si — CID 69245578

IUPAC[3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
SMILESCOc1cccc([C@H]2O[C@H](CC(C#N)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C33H45ClN2O7Si/c1-21(37)41-20-33(5,6)19-36-26-15-14-22(34)16-25(26)29(24-12-11-13-27(39-7)30(24)40-8)42-28(31(36)38)17-23(18-35)43-44(9,10)32(2,3)4/h11-16,23,28-29H,17,19-20H2,1-10H3/t23?,28-,29-/m1/s1
InChIKeyWJIKJKZKMUFKFY-YDXUMQLFSA-N
MW645.27 g/mol
LogP7.07
Rot. Bonds11

About [3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate

[3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate (PubChem CID 69245578) has the molecular formula C33H45ClN2O7Si and a molecular weight of 645.27 g/mol. Its IUPAC name is [3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
PubChem CID69245578
Molecular FormulaC33H45ClN2O7Si
Molecular Weight645.27 g/mol
Exact Mass644.27
IUPAC Name[3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
SMILESCOc1cccc([C@H]2O[C@H](CC(C#N)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C33H45ClN2O7Si/c1-21(37)41-20-33(5,6)19-36-26-15-14-22(34)16-25(26)29(24-12-11-13-27(39-7)30(24)40-8)42-28(31(36)38)17-23(18-35)43-44(9,10)32(2,3)4/h11-16,23,28-29H,17,19-20H2,1-10H3/t23?,28-,29-/m1/s1
InChIKeyWJIKJKZKMUFKFY-YDXUMQLFSA-N
XLogP7.07
TPSA107.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.27
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate (CID 69245578) is [3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate is COc1cccc([C@H]2O[C@H](CC(C#N)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of [3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is WJIKJKZKMUFKFY-YDXUMQLFSA-N. The full InChI is InChI=1S/C33H45ClN2O7Si/c1-21(37)41-20-33(5,6)19-36-26-15-14-22(34)16-25(26)29(24-12-11-13-27(39-7)30(24)40-8)42-28(31(36)38)17-23(18-35)43-44(9,10)32(2,3)4/h11-16,23,28-29H,17,19-20H2,1-10H3/t23?,28-,29-/m1/s1.
What are the key properties of [3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
[3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 645.27 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 69245578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).