2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

C12H11F3N2O4 — CID 25118465

IUPAC2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESNC(=O)C(=O)N1CCOc2ccc(OC(F)(F)F)cc2C1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)21-8-1-2-9-7(5-8)6-17(3-4-20-9)11(19)10(16)18/h1-2,5H,3-4,6H2,(H2,16,18)
InChIKeyJRCIDSCBJMTYJM-UHFFFAOYSA-N
MW304.22 g/mol
LogP0.79
Rot. Bonds1

About 2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (PubChem CID 25118465) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is 2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
PubChem CID25118465
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESNC(=O)C(=O)N1CCOc2ccc(OC(F)(F)F)cc2C1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)21-8-1-2-9-7(5-8)6-17(3-4-20-9)11(19)10(16)18/h1-2,5H,3-4,6H2,(H2,16,18)
InChIKeyJRCIDSCBJMTYJM-UHFFFAOYSA-N
XLogP0.79
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US11203600, Example 33
CID 142475885
US11203600, Example 7
CID 142475914
US11203600, Example 21
CID 142475941
US11203600, Example 20
CID 142475967
US11203600, Example 13
CID 142476014
US11203600, Example 68
CID 142476021
US11203600, Example 28
CID 142476050
1-(2,3,4,5-Tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
CID 18352685
N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1-methyl-2-piperidinecarboxamide
CID 45165708
US11203600, Example 36
CID 132377136
US11203600, Example 1
CID 135382479
US11203600, Example 17
CID 142475977

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The IUPAC name of 2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (CID 25118465) is 2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.
What is the SMILES notation for 2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The canonical SMILES for 2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is NC(=O)C(=O)N1CCOc2ccc(OC(F)(F)F)cc2C1.
What is the InChIKey of 2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The InChIKey is JRCIDSCBJMTYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c13-12(14,15)21-8-1-2-9-7(5-8)6-17(3-4-20-9)11(19)10(16)18/h1-2,5H,3-4,6H2,(H2,16,18).
What are the key properties of 2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide has a molecular weight of 304.22 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is sourced from PubChem (CID 25118465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).