3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline

C18H15ClN2O2 — CID 58405115

IUPAC3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline
SMILESClc1ccc(Oc2cc3ccccc3cn2)c(OC2CNC2)c1
InChIInChI=1S/C18H15ClN2O2/c19-14-5-6-16(17(8-14)22-15-10-20-11-15)23-18-7-12-3-1-2-4-13(12)9-21-18/h1-9,15,20H,10-11H2
InChIKeyJKYPQYIBNROLNI-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.03
Rot. Bonds4

About 3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline

3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline (PubChem CID 58405115) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline.

Molecular Properties

Compound Name3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline
PubChem CID58405115
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline
SMILESClc1ccc(Oc2cc3ccccc3cn2)c(OC2CNC2)c1
InChIInChI=1S/C18H15ClN2O2/c19-14-5-6-16(17(8-14)22-15-10-20-11-15)23-18-7-12-3-1-2-4-13(12)9-21-18/h1-9,15,20H,10-11H2
InChIKeyJKYPQYIBNROLNI-UHFFFAOYSA-N
XLogP4.03
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline?
The IUPAC name of 3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline (CID 58405115) is 3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline.
What is the SMILES notation for 3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline?
The canonical SMILES for 3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline is Clc1ccc(Oc2cc3ccccc3cn2)c(OC2CNC2)c1.
What is the InChIKey of 3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline?
The InChIKey is JKYPQYIBNROLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c19-14-5-6-16(17(8-14)22-15-10-20-11-15)23-18-7-12-3-1-2-4-13(12)9-21-18/h1-9,15,20H,10-11H2.
What are the key properties of 3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline?
3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline has a molecular weight of 326.78 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azetidin-3-yloxy)-4-chlorophenoxy]isoquinoline is sourced from PubChem (CID 58405115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).