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

C18H11ClF3NO2 — CID 5327771

IUPAC7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESO=C1COC(C#Cc2ccccc2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C18H11ClF3NO2/c19-13-6-7-15-14(10-13)17(18(20,21)22,25-11-16(24)23-15)9-8-12-4-2-1-3-5-12/h1-7,10H,11H2,(H,23,24)
InChIKeyZMIOLCLUEBCNKV-UHFFFAOYSA-N
MW365.74 g/mol
LogP4.12
Rot. Bonds

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

7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 5327771) has the molecular formula C18H11ClF3NO2 and a molecular weight of 365.74 g/mol. Its IUPAC name is 7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID5327771
Molecular FormulaC18H11ClF3NO2
Molecular Weight365.74 g/mol
Exact Mass365.04
IUPAC Name7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESO=C1COC(C#Cc2ccccc2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C18H11ClF3NO2/c19-13-6-7-15-14(10-13)17(18(20,21)22,25-11-16(24)23-15)9-8-12-4-2-1-3-5-12/h1-7,10H,11H2,(H,23,24)
InChIKeyZMIOLCLUEBCNKV-UHFFFAOYSA-N
XLogP4.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 5327771) is 7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is O=C1COC(C#Cc2ccccc2)(C(F)(F)F)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is ZMIOLCLUEBCNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3NO2/c19-13-6-7-15-14(10-13)17(18(20,21)22,25-11-16(24)23-15)9-8-12-4-2-1-3-5-12/h1-7,10H,11H2,(H,23,24).
What are the key properties of 7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 365.74 g/mol, XLogP of 4.12, 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-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 5327771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).