7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine

C17H14ClF3N2O2 — CID 66923381

IUPAC7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine
SMILESC=CC1(C(F)(F)F)OCC(=O)Nc2ccc(Cl)cc21.c1ccncc1
InChIInChI=1S/C12H9ClF3NO2.C5H5N/c1-2-11(12(14,15)16)8-5-7(13)3-4-9(8)17-10(18)6-19-11;1-2-4-6-5-3-1/h2-5H,1,6H2,(H,17,18);1-5H
InChIKeyDNPUGTOIDVRQKL-UHFFFAOYSA-N
MW370.76 g/mol
LogP4.33
Rot. Bonds1

About 7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine

7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine (PubChem CID 66923381) has the molecular formula C17H14ClF3N2O2 and a molecular weight of 370.76 g/mol. Its IUPAC name is 7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine.

Molecular Properties

Compound Name7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine
PubChem CID66923381
Molecular FormulaC17H14ClF3N2O2
Molecular Weight370.76 g/mol
Exact Mass370.07
IUPAC Name7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine
SMILESC=CC1(C(F)(F)F)OCC(=O)Nc2ccc(Cl)cc21.c1ccncc1
InChIInChI=1S/C12H9ClF3NO2.C5H5N/c1-2-11(12(14,15)16)8-5-7(13)3-4-9(8)17-10(18)6-19-11;1-2-4-6-5-3-1/h2-5H,1,6H2,(H,17,18);1-5H
InChIKeyDNPUGTOIDVRQKL-UHFFFAOYSA-N
XLogP4.33
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine?
The IUPAC name of 7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine (CID 66923381) is 7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine.
What is the SMILES notation for 7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine?
The canonical SMILES for 7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine is C=CC1(C(F)(F)F)OCC(=O)Nc2ccc(Cl)cc21.c1ccncc1.
What is the InChIKey of 7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine?
The InChIKey is DNPUGTOIDVRQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO2.C5H5N/c1-2-11(12(14,15)16)8-5-7(13)3-4-9(8)17-10(18)6-19-11;1-2-4-6-5-3-1/h2-5H,1,6H2,(H,17,18);1-5H.
What are the key properties of 7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine?
7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine has a molecular weight of 370.76 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine is sourced from PubChem (CID 66923381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).