(1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone

C16H17ClN2O2 — CID 43430222

IUPAC(1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc3ccccc3c(Cl)n2)C(C)CO1
InChIInChI=1S/C16H17ClN2O2/c1-10-9-21-11(2)8-19(10)16(20)14-7-12-5-3-4-6-13(12)15(17)18-14/h3-7,10-11H,8-9H2,1-2H3
InChIKeyORAXFROIDOSDHF-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.14
Rot. Bonds1

About (1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone

(1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone (PubChem CID 43430222) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is (1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone
PubChem CID43430222
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name(1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc3ccccc3c(Cl)n2)C(C)CO1
InChIInChI=1S/C16H17ClN2O2/c1-10-9-21-11(2)8-19(10)16(20)14-7-12-5-3-4-6-13(12)15(17)18-14/h3-7,10-11H,8-9H2,1-2H3
InChIKeyORAXFROIDOSDHF-UHFFFAOYSA-N
XLogP3.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone?
The IUPAC name of (1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone (CID 43430222) is (1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for (1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone is CC1CN(C(=O)c2cc3ccccc3c(Cl)n2)C(C)CO1.
What is the InChIKey of (1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone?
The InChIKey is ORAXFROIDOSDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10-9-21-11(2)8-19(10)16(20)14-7-12-5-3-4-6-13(12)15(17)18-14/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of (1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone?
(1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone has a molecular weight of 304.78 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 43430222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).