1-[2-(oxan-4-yl)phenyl]isoquinoline

C20H19NO — CID 170633587

IUPAC1-[2-(oxan-4-yl)phenyl]isoquinoline
SMILESc1ccc(C2CCOCC2)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C20H19NO/c1-2-7-18-15(5-1)9-12-21-20(18)19-8-4-3-6-17(19)16-10-13-22-14-11-16/h1-9,12,16H,10-11,13-14H2
InChIKeyXKSKGTVEZYOKKJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.80
Rot. Bonds2

About 1-[2-(oxan-4-yl)phenyl]isoquinoline

1-[2-(oxan-4-yl)phenyl]isoquinoline (PubChem CID 170633587) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)phenyl]isoquinoline.

Molecular Properties

Compound Name1-[2-(oxan-4-yl)phenyl]isoquinoline
PubChem CID170633587
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name1-[2-(oxan-4-yl)phenyl]isoquinoline
SMILESc1ccc(C2CCOCC2)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C20H19NO/c1-2-7-18-15(5-1)9-12-21-20(18)19-8-4-3-6-17(19)16-10-13-22-14-11-16/h1-9,12,16H,10-11,13-14H2
InChIKeyXKSKGTVEZYOKKJ-UHFFFAOYSA-N
XLogP4.80
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-yl)phenyl]isoquinoline?
The IUPAC name of 1-[2-(oxan-4-yl)phenyl]isoquinoline (CID 170633587) is 1-[2-(oxan-4-yl)phenyl]isoquinoline.
What is the SMILES notation for 1-[2-(oxan-4-yl)phenyl]isoquinoline?
The canonical SMILES for 1-[2-(oxan-4-yl)phenyl]isoquinoline is c1ccc(C2CCOCC2)c(-c2nccc3ccccc23)c1.
What is the InChIKey of 1-[2-(oxan-4-yl)phenyl]isoquinoline?
The InChIKey is XKSKGTVEZYOKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO/c1-2-7-18-15(5-1)9-12-21-20(18)19-8-4-3-6-17(19)16-10-13-22-14-11-16/h1-9,12,16H,10-11,13-14H2.
What are the key properties of 1-[2-(oxan-4-yl)phenyl]isoquinoline?
1-[2-(oxan-4-yl)phenyl]isoquinoline has a molecular weight of 289.38 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-yl)phenyl]isoquinoline is sourced from PubChem (CID 170633587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).