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

C13H17ClN2O2 — CID 79005316

IUPAC4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
SMILESC[C@H](O)c1ccc(N2CCCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C13H17ClN2O2/c1-9(17)10-3-4-12(11(14)7-10)16-6-2-5-15-13(18)8-16/h3-4,7,9,17H,2,5-6,8H2,1H3,(H,15,18)/t9-/m0/s1
InChIKeySCLUQTNEZXGSTN-VIFPVBQESA-N
MW268.74 g/mol
LogP1.72
Rot. Bonds2

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

4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one (PubChem CID 79005316) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
PubChem CID79005316
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
SMILESC[C@H](O)c1ccc(N2CCCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C13H17ClN2O2/c1-9(17)10-3-4-12(11(14)7-10)16-6-2-5-15-13(18)8-16/h3-4,7,9,17H,2,5-6,8H2,1H3,(H,15,18)/t9-/m0/s1
InChIKeySCLUQTNEZXGSTN-VIFPVBQESA-N
XLogP1.72
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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

Related Compounds

4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 79005325
4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366378
4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one
CID 78935671
4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 65366231
4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one
CID 114851937
1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol
CID 62908706
1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol
CID 65282858
4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione
CID 66083936
(1S)-1-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]ethanol
CID 78939185
1-[3-chloro-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)phenyl]ethanol
CID 55149781
4-[4-(hydroxymethyl)-2-methylphenyl]-1,4-diazepan-2-one
CID 65366620
4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]piperazin-2-one
CID 78939331

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one (CID 79005316) is 4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one is C[C@H](O)c1ccc(N2CCCNC(=O)C2)c(Cl)c1.
What is the InChIKey of 4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one?
The InChIKey is SCLUQTNEZXGSTN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-9(17)10-3-4-12(11(14)7-10)16-6-2-5-15-13(18)8-16/h3-4,7,9,17H,2,5-6,8H2,1H3,(H,15,18)/t9-/m0/s1.
What are the key properties of 4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one?
4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one has a molecular weight of 268.74 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one is sourced from PubChem (CID 79005316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).