1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone

C22H16N2O — CID 10639706

IUPAC1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone
SMILESO=C(Cc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1
InChIInChI=1S/C22H16N2O/c25-22(16-8-2-1-3-9-16)15-20-18-11-5-4-10-17(18)14-21(24-20)19-12-6-7-13-23-19/h1-14H,15H2
InChIKeyAHTFEEDQBLMEDO-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.72
Rot. Bonds4

About 1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone

1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone (PubChem CID 10639706) has the molecular formula C22H16N2O and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone
PubChem CID10639706
Molecular FormulaC22H16N2O
Molecular Weight324.38 g/mol
Exact Mass324.13
IUPAC Name1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone
SMILESO=C(Cc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1
InChIInChI=1S/C22H16N2O/c25-22(16-8-2-1-3-9-16)15-20-18-11-5-4-10-17(18)14-21(24-20)19-12-6-7-13-23-19/h1-14H,15H2
InChIKeyAHTFEEDQBLMEDO-UHFFFAOYSA-N
XLogP4.72
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone?
The IUPAC name of 1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone (CID 10639706) is 1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone?
The canonical SMILES for 1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone is O=C(Cc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone?
The InChIKey is AHTFEEDQBLMEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O/c25-22(16-8-2-1-3-9-16)15-20-18-11-5-4-10-17(18)14-21(24-20)19-12-6-7-13-23-19/h1-14H,15H2.
What are the key properties of 1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone?
1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone has a molecular weight of 324.38 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone is sourced from PubChem (CID 10639706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).