7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

C15H13F4NO2 — CID 15486988

IUPAC7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESCC(C)C#CC1(C(F)(F)F)OCC(=O)Nc2ccc(F)cc21
InChIInChI=1S/C15H13F4NO2/c1-9(2)5-6-14(15(17,18)19)11-7-10(16)3-4-12(11)20-13(21)8-22-14/h3-4,7,9H,8H2,1-2H3,(H,20,21)
InChIKeyQSFYARLXZQNYPB-UHFFFAOYSA-N
MW315.27 g/mol
LogP3.21
Rot. Bonds

About 7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 15486988) has the molecular formula C15H13F4NO2 and a molecular weight of 315.27 g/mol. Its IUPAC name is 7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID15486988
Molecular FormulaC15H13F4NO2
Molecular Weight315.27 g/mol
Exact Mass315.09
IUPAC Name7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESCC(C)C#CC1(C(F)(F)F)OCC(=O)Nc2ccc(F)cc21
InChIInChI=1S/C15H13F4NO2/c1-9(2)5-6-14(15(17,18)19)11-7-10(16)3-4-12(11)20-13(21)8-22-14/h3-4,7,9H,8H2,1-2H3,(H,20,21)
InChIKeyQSFYARLXZQNYPB-UHFFFAOYSA-N
XLogP3.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 53.21
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 7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 15486988) is 7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is CC(C)C#CC1(C(F)(F)F)OCC(=O)Nc2ccc(F)cc21.
What is the InChIKey of 7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is QSFYARLXZQNYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4NO2/c1-9(2)5-6-14(15(17,18)19)11-7-10(16)3-4-12(11)20-13(21)8-22-14/h3-4,7,9H,8H2,1-2H3,(H,20,21).
What are the key properties of 7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 315.27 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 15486988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).