5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

C14H11ClF3NO2 — CID 5327772

IUPAC5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESCCC#CC1(C(F)(F)F)OCC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H11ClF3NO2/c1-2-3-6-13(14(16,17)18)10-7-9(15)4-5-11(10)19-12(20)8-21-13/h4-5,7H,2,8H2,1H3,(H,19,20)
InChIKeyOQDAUOCJFHPSRU-UHFFFAOYSA-N
MW317.69 g/mol
LogP3.48
Rot. Bonds

About 5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 5327772) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is 5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID5327772
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESCCC#CC1(C(F)(F)F)OCC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H11ClF3NO2/c1-2-3-6-13(14(16,17)18)10-7-9(15)4-5-11(10)19-12(20)8-21-13/h4-5,7H,2,8H2,1H3,(H,19,20)
InChIKeyOQDAUOCJFHPSRU-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 5327772) is 5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is CCC#CC1(C(F)(F)F)OCC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is OQDAUOCJFHPSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO2/c1-2-3-6-13(14(16,17)18)10-7-9(15)4-5-11(10)19-12(20)8-21-13/h4-5,7H,2,8H2,1H3,(H,19,20).
What are the key properties of 5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 317.69 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 5327772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).