[3-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate

C24H28ClNO6 — CID 54153758

IUPAC[3-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
SMILESCOc1cccc(C2OCC(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C24H28ClNO6/c1-15(27)32-14-24(2,3)13-26-19-10-9-16(25)11-18(19)22(31-12-21(26)28)17-7-6-8-20(29-4)23(17)30-5/h6-11,22H,12-14H2,1-5H3
InChIKeyOJPADINWNOIXMD-UHFFFAOYSA-N
MW461.94 g/mol
LogP4.40
Rot. Bonds7

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

[3-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate (PubChem CID 54153758) has the molecular formula C24H28ClNO6 and a molecular weight of 461.94 g/mol. Its IUPAC name is [3-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
PubChem CID54153758
Molecular FormulaC24H28ClNO6
Molecular Weight461.94 g/mol
Exact Mass461.16
IUPAC Name[3-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
SMILESCOc1cccc(C2OCC(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C24H28ClNO6/c1-15(27)32-14-24(2,3)13-26-19-10-9-16(25)11-18(19)22(31-12-21(26)28)17-7-6-8-20(29-4)23(17)30-5/h6-11,22H,12-14H2,1-5H3
InChIKeyOJPADINWNOIXMD-UHFFFAOYSA-N
XLogP4.40
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate (CID 54153758) is [3-[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-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate is COc1cccc(C2OCC(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of [3-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is OJPADINWNOIXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO6/c1-15(27)32-14-24(2,3)13-26-19-10-9-16(25)11-18(19)22(31-12-21(26)28)17-7-6-8-20(29-4)23(17)30-5/h6-11,22H,12-14H2,1-5H3.
What are the key properties of [3-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?
[3-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 461.94 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 54153758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).