7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one

C17H21NO3 — CID 68672879

IUPAC7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one
SMILESCc1ccc2ccn(CCOC3CCCCO3)c(=O)c2c1
InChIInChI=1S/C17H21NO3/c1-13-5-6-14-7-8-18(17(19)15(14)12-13)9-11-21-16-4-2-3-10-20-16/h5-8,12,16H,2-4,9-11H2,1H3
InChIKeyWQRBHCMLXSFZKS-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.85
Rot. Bonds4

About 7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one

7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one (PubChem CID 68672879) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one
PubChem CID68672879
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one
SMILESCc1ccc2ccn(CCOC3CCCCO3)c(=O)c2c1
InChIInChI=1S/C17H21NO3/c1-13-5-6-14-7-8-18(17(19)15(14)12-13)9-11-21-16-4-2-3-10-20-16/h5-8,12,16H,2-4,9-11H2,1H3
InChIKeyWQRBHCMLXSFZKS-UHFFFAOYSA-N
XLogP2.85
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one?
The IUPAC name of 7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one (CID 68672879) is 7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one.
What is the SMILES notation for 7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one?
The canonical SMILES for 7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one is Cc1ccc2ccn(CCOC3CCCCO3)c(=O)c2c1.
What is the InChIKey of 7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one?
The InChIKey is WQRBHCMLXSFZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-5-6-14-7-8-18(17(19)15(14)12-13)9-11-21-16-4-2-3-10-20-16/h5-8,12,16H,2-4,9-11H2,1H3.
What are the key properties of 7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one?
7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one has a molecular weight of 287.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one is sourced from PubChem (CID 68672879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).