1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one

C14H14ClN3O — CID 59354947

IUPAC1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one
SMILESCCC(=O)N1CN(c2nc(Cl)cc3ccccc23)C1
InChIInChI=1S/C14H14ClN3O/c1-2-13(19)17-8-18(9-17)14-11-6-4-3-5-10(11)7-12(15)16-14/h3-7H,2,8-9H2,1H3
InChIKeyGLGXJMRDDPNWLY-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.86
Rot. Bonds2

About 1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one

1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one (PubChem CID 59354947) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one
PubChem CID59354947
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one
SMILESCCC(=O)N1CN(c2nc(Cl)cc3ccccc23)C1
InChIInChI=1S/C14H14ClN3O/c1-2-13(19)17-8-18(9-17)14-11-6-4-3-5-10(11)7-12(15)16-14/h3-7H,2,8-9H2,1H3
InChIKeyGLGXJMRDDPNWLY-UHFFFAOYSA-N
XLogP2.86
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one (CID 59354947) is 1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one is CCC(=O)N1CN(c2nc(Cl)cc3ccccc23)C1.
What is the InChIKey of 1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one?
The InChIKey is GLGXJMRDDPNWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-2-13(19)17-8-18(9-17)14-11-6-4-3-5-10(11)7-12(15)16-14/h3-7H,2,8-9H2,1H3.
What are the key properties of 1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one?
1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one has a molecular weight of 275.74 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one is sourced from PubChem (CID 59354947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).