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

C25H30ClNO6 — CID 68987930

IUPACethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H](c2cccc(O)c2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C25H30ClNO6/c1-6-32-21(29)13-20-24(30)27(14-25(2,3)4)18-11-10-15(26)12-17(18)22(33-20)16-8-7-9-19(28)23(16)31-5/h7-12,20,22,28H,6,13-14H2,1-5H3/t20-,22-/m0/s1
InChIKeyCSUGXQYERJBUSH-UNMCSNQZSA-N
MW475.97 g/mol
LogP4.87
Rot. Bonds6

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

ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate (PubChem CID 68987930) has the molecular formula C25H30ClNO6 and a molecular weight of 475.97 g/mol. Its IUPAC name is ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
PubChem CID68987930
Molecular FormulaC25H30ClNO6
Molecular Weight475.97 g/mol
Exact Mass475.18
IUPAC Nameethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H](c2cccc(O)c2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C25H30ClNO6/c1-6-32-21(29)13-20-24(30)27(14-25(2,3)4)18-11-10-15(26)12-17(18)22(33-20)16-8-7-9-19(28)23(16)31-5/h7-12,20,22,28H,6,13-14H2,1-5H3/t20-,22-/m0/s1
InChIKeyCSUGXQYERJBUSH-UNMCSNQZSA-N
XLogP4.87
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
The IUPAC name of 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) is ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate is CCOC(=O)C[C@@H]1O[C@@H](c2cccc(O)c2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O.
What is the InChIKey of ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
The InChIKey is CSUGXQYERJBUSH-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H30ClNO6/c1-6-32-21(29)13-20-24(30)27(14-25(2,3)4)18-11-10-15(26)12-17(18)22(33-20)16-8-7-9-19(28)23(16)31-5/h7-12,20,22,28H,6,13-14H2,1-5H3/t20-,22-/m0/s1.
What are the key properties of ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate has a molecular weight of 475.97 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate is sourced from PubChem (CID 68987930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).