7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

C17H10ClF3N2O2 — CID 18387402

IUPAC7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESO=C1COC(C#Cc2cccnc2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C17H10ClF3N2O2/c18-12-3-4-14-13(8-12)16(17(19,20)21,25-10-15(24)23-14)6-5-11-2-1-7-22-9-11/h1-4,7-9H,10H2,(H,23,24)
InChIKeyQACTVSADKHGKOD-UHFFFAOYSA-N
MW366.73 g/mol
LogP3.51
Rot. Bonds

About 7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 18387402) has the molecular formula C17H10ClF3N2O2 and a molecular weight of 366.73 g/mol. Its IUPAC name is 7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID18387402
Molecular FormulaC17H10ClF3N2O2
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESO=C1COC(C#Cc2cccnc2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C17H10ClF3N2O2/c18-12-3-4-14-13(8-12)16(17(19,20)21,25-10-15(24)23-14)6-5-11-2-1-7-22-9-11/h1-4,7-9H,10H2,(H,23,24)
InChIKeyQACTVSADKHGKOD-UHFFFAOYSA-N
XLogP3.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 18387402) is 7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is O=C1COC(C#Cc2cccnc2)(C(F)(F)F)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is QACTVSADKHGKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2O2/c18-12-3-4-14-13(8-12)16(17(19,20)21,25-10-15(24)23-14)6-5-11-2-1-7-22-9-11/h1-4,7-9H,10H2,(H,23,24).
What are the key properties of 7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 366.73 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 18387402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).