1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one

C15H19F3N2O3 — CID 75520457

IUPAC1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CC(O)COc2ccccc2C(F)(F)F)CCN1
InChIInChI=1S/C15H19F3N2O3/c16-15(17,18)12-3-1-2-4-13(12)23-10-11(21)9-20-7-5-14(22)19-6-8-20/h1-4,11,21H,5-10H2,(H,19,22)
InChIKeyCCKLSOBZFIDBNM-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.27
Rot. Bonds5

About 1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one

1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one (PubChem CID 75520457) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one
PubChem CID75520457
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CC(O)COc2ccccc2C(F)(F)F)CCN1
InChIInChI=1S/C15H19F3N2O3/c16-15(17,18)12-3-1-2-4-13(12)23-10-11(21)9-20-7-5-14(22)19-6-8-20/h1-4,11,21H,5-10H2,(H,19,22)
InChIKeyCCKLSOBZFIDBNM-UHFFFAOYSA-N
XLogP1.27
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one
CID 110908640
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one
CID 110882982
2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 63003932
1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 45241027
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 75504368
4-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperazin-2-one
CID 18081715
1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 110932805
1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one
CID 56704005
4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-2-one
CID 2421334
1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 75520357
(2R)-1-amino-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 30121905
4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one
CID 45179310

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one (CID 75520457) is 1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one is O=C1CCN(CC(O)COc2ccccc2C(F)(F)F)CCN1.
What is the InChIKey of 1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one?
The InChIKey is CCKLSOBZFIDBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c16-15(17,18)12-3-1-2-4-13(12)23-10-11(21)9-20-7-5-14(22)19-6-8-20/h1-4,11,21H,5-10H2,(H,19,22).
What are the key properties of 1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one?
1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one has a molecular weight of 332.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one is sourced from PubChem (CID 75520457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).