1-isoquinolin-4-yl-2-methoxy-2-phenylethanone

C18H15NO2 — CID 116751473

IUPAC1-isoquinolin-4-yl-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)c1cncc2ccccc12)c1ccccc1
InChIInChI=1S/C18H15NO2/c1-21-18(13-7-3-2-4-8-13)17(20)16-12-19-11-14-9-5-6-10-15(14)16/h2-12,18H,1H3
InChIKeyHPUNSVFZWBZLJH-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.81
Rot. Bonds4

About 1-isoquinolin-4-yl-2-methoxy-2-phenylethanone

1-isoquinolin-4-yl-2-methoxy-2-phenylethanone (PubChem CID 116751473) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-isoquinolin-4-yl-2-methoxy-2-phenylethanone.

Molecular Properties

Compound Name1-isoquinolin-4-yl-2-methoxy-2-phenylethanone
PubChem CID116751473
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name1-isoquinolin-4-yl-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)c1cncc2ccccc12)c1ccccc1
InChIInChI=1S/C18H15NO2/c1-21-18(13-7-3-2-4-8-13)17(20)16-12-19-11-14-9-5-6-10-15(14)16/h2-12,18H,1H3
InChIKeyHPUNSVFZWBZLJH-UHFFFAOYSA-N
XLogP3.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-4-yl-2-methoxy-2-phenylethanone?
The IUPAC name of 1-isoquinolin-4-yl-2-methoxy-2-phenylethanone (CID 116751473) is 1-isoquinolin-4-yl-2-methoxy-2-phenylethanone.
What is the SMILES notation for 1-isoquinolin-4-yl-2-methoxy-2-phenylethanone?
The canonical SMILES for 1-isoquinolin-4-yl-2-methoxy-2-phenylethanone is COC(C(=O)c1cncc2ccccc12)c1ccccc1.
What is the InChIKey of 1-isoquinolin-4-yl-2-methoxy-2-phenylethanone?
The InChIKey is HPUNSVFZWBZLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-21-18(13-7-3-2-4-8-13)17(20)16-12-19-11-14-9-5-6-10-15(14)16/h2-12,18H,1H3.
What are the key properties of 1-isoquinolin-4-yl-2-methoxy-2-phenylethanone?
1-isoquinolin-4-yl-2-methoxy-2-phenylethanone has a molecular weight of 277.32 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-4-yl-2-methoxy-2-phenylethanone is sourced from PubChem (CID 116751473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).