2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one

C21H16N2O2 — CID 134913817

IUPAC2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccccc1)N1C(=O)c2ccccc2CC1c1ccncc1
InChIInChI=1S/C21H16N2O2/c24-20(16-6-2-1-3-7-16)23-19(15-10-12-22-13-11-15)14-17-8-4-5-9-18(17)21(23)25/h1-13,19H,14H2
InChIKeyYRODQHRIEPPFRA-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.66
Rot. Bonds2

About 2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one

2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 134913817) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one
PubChem CID134913817
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccccc1)N1C(=O)c2ccccc2CC1c1ccncc1
InChIInChI=1S/C21H16N2O2/c24-20(16-6-2-1-3-7-16)23-19(15-10-12-22-13-11-15)14-17-8-4-5-9-18(17)21(23)25/h1-13,19H,14H2
InChIKeyYRODQHRIEPPFRA-UHFFFAOYSA-N
XLogP3.66
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one (CID 134913817) is 2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one is O=C(c1ccccc1)N1C(=O)c2ccccc2CC1c1ccncc1.
What is the InChIKey of 2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is YRODQHRIEPPFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c24-20(16-6-2-1-3-7-16)23-19(15-10-12-22-13-11-15)14-17-8-4-5-9-18(17)21(23)25/h1-13,19H,14H2.
What are the key properties of 2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one?
2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 328.37 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 134913817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).