7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one

C16H11ClF3NO2 — CID 13068343

IUPAC7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one
SMILESO=C1COC(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C16H11ClF3NO2/c17-9-5-6-13-11(7-9)15(23-8-14(22)21-13)10-3-1-2-4-12(10)16(18,19)20/h1-7,15H,8H2,(H,21,22)
InChIKeyDLCNQRUUCXRUID-UHFFFAOYSA-N
MW341.72 g/mol
LogP4.42
Rot. Bonds1

About 7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one

7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one (PubChem CID 13068343) has the molecular formula C16H11ClF3NO2 and a molecular weight of 341.72 g/mol. Its IUPAC name is 7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one
PubChem CID13068343
Molecular FormulaC16H11ClF3NO2
Molecular Weight341.72 g/mol
Exact Mass341.04
IUPAC Name7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one
SMILESO=C1COC(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C16H11ClF3NO2/c17-9-5-6-13-11(7-9)15(23-8-14(22)21-13)10-3-1-2-4-12(10)16(18,19)20/h1-7,15H,8H2,(H,21,22)
InChIKeyDLCNQRUUCXRUID-UHFFFAOYSA-N
XLogP4.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.72
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one?
The IUPAC name of 7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one (CID 13068343) is 7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one is O=C1COC(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one?
The InChIKey is DLCNQRUUCXRUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO2/c17-9-5-6-13-11(7-9)15(23-8-14(22)21-13)10-3-1-2-4-12(10)16(18,19)20/h1-7,15H,8H2,(H,21,22).
What are the key properties of 7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one?
7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one has a molecular weight of 341.72 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one is sourced from PubChem (CID 13068343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).