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

C15H11ClF3NO2 — CID 5327775

IUPAC7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESO=C1COC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H11ClF3NO2/c16-10-3-4-12-11(7-10)14(15(17,18)19,6-5-9-1-2-9)22-8-13(21)20-12/h3-4,7,9H,1-2,8H2,(H,20,21)
InChIKeySTDUMDNEHXHPDZ-UHFFFAOYSA-N
MW329.71 g/mol
LogP3.48
Rot. Bonds

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

7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 5327775) has the molecular formula C15H11ClF3NO2 and a molecular weight of 329.71 g/mol. Its IUPAC name is 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID5327775
Molecular FormulaC15H11ClF3NO2
Molecular Weight329.71 g/mol
Exact Mass329.04
IUPAC Name7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESO=C1COC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H11ClF3NO2/c16-10-3-4-12-11(7-10)14(15(17,18)19,6-5-9-1-2-9)22-8-13(21)20-12/h3-4,7,9H,1-2,8H2,(H,20,21)
InChIKeySTDUMDNEHXHPDZ-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
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 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 5327775) is 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is O=C1COC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is STDUMDNEHXHPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO2/c16-10-3-4-12-11(7-10)14(15(17,18)19,6-5-9-1-2-9)22-8-13(21)20-12/h3-4,7,9H,1-2,8H2,(H,20,21).
What are the key properties of 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 329.71 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 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 5327775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).