4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one

C13H18N2O2 — CID 65366231

IUPAC4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
SMILESC[C@H](O)c1ccccc1N1CCCNC(=O)C1
InChIInChI=1S/C13H18N2O2/c1-10(16)11-5-2-3-6-12(11)15-8-4-7-14-13(17)9-15/h2-3,5-6,10,16H,4,7-9H2,1H3,(H,14,17)/t10-/m0/s1
InChIKeyILMISTAZPLLBIM-JTQLQIEISA-N
MW234.30 g/mol
LogP1.07
Rot. Bonds2

About 4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one

4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one (PubChem CID 65366231) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
PubChem CID65366231
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
SMILESC[C@H](O)c1ccccc1N1CCCNC(=O)C1
InChIInChI=1S/C13H18N2O2/c1-10(16)11-5-2-3-6-12(11)15-8-4-7-14-13(17)9-15/h2-3,5-6,10,16H,4,7-9H2,1H3,(H,14,17)/t10-/m0/s1
InChIKeyILMISTAZPLLBIM-JTQLQIEISA-N
XLogP1.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(1-hydroxypropan-2-yl)phenyl]piperazin-2-one
CID 117340762
4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 79005316
4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 79005325
4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]piperazin-2-one
CID 78939331
4-(2-pyrrolidin-1-ylphenyl)piperazin-2-one
CID 168513641
4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366378
(1R)-1-(2-morpholin-4-ylphenyl)ethanol
CID 78939110
2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 114065225
1-[2-(1-hydroxyethyl)phenyl]pyrazolidin-3-one
CID 84674088
(1R)-1-[2-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939148
4-(2-propanoylphenyl)piperazin-2-one
CID 112677272
(1R)-1-(2-thiomorpholin-4-ylphenyl)ethanol
CID 78939439

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one (CID 65366231) is 4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one is C[C@H](O)c1ccccc1N1CCCNC(=O)C1.
What is the InChIKey of 4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one?
The InChIKey is ILMISTAZPLLBIM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(16)11-5-2-3-6-12(11)15-8-4-7-14-13(17)9-15/h2-3,5-6,10,16H,4,7-9H2,1H3,(H,14,17)/t10-/m0/s1.
What are the key properties of 4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one?
4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one has a molecular weight of 234.30 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).