4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one

C10H12ClN3O — CID 103756757

IUPAC4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one
SMILESO=C1CN(c2ccnc(Cl)c2)CCCN1
InChIInChI=1S/C10H12ClN3O/c11-9-6-8(2-4-12-9)14-5-1-3-13-10(15)7-14/h2,4,6H,1,3,5,7H2,(H,13,15)
InChIKeyQJEFDOJTQFREAM-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.06
Rot. Bonds1

About 4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one

4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one (PubChem CID 103756757) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one
PubChem CID103756757
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one
SMILESO=C1CN(c2ccnc(Cl)c2)CCCN1
InChIInChI=1S/C10H12ClN3O/c11-9-6-8(2-4-12-9)14-5-1-3-13-10(15)7-14/h2,4,6H,1,3,5,7H2,(H,13,15)
InChIKeyQJEFDOJTQFREAM-UHFFFAOYSA-N
XLogP1.06
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(2-chloro-4-pyridinyl)-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-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 65363741
4-[2-(aminomethyl)-4-pyridinyl]piperazin-2-one
CID 62925510
4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one
CID 65361647
5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid
CID 65363492
4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one
CID 80842304
4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one
CID 137009721
4-(4-ethoxyphenyl)-1,4-diazepan-2-one
CID 117005292
4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one
CID 80546802
2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 113295932
1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane
CID 133359948
2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 115501253
4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one
CID 80946128

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one (CID 103756757) is 4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one is O=C1CN(c2ccnc(Cl)c2)CCCN1.
What is the InChIKey of 4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one?
The InChIKey is QJEFDOJTQFREAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O/c11-9-6-8(2-4-12-9)14-5-1-3-13-10(15)7-14/h2,4,6H,1,3,5,7H2,(H,13,15).
What are the key properties of 4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one?
4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one has a molecular weight of 225.68 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one is sourced from PubChem (CID 103756757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).