3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one

C22H21NO2 — CID 752149

IUPAC3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one
SMILESCCC1(CC)Cc2ccccc2C(c2cc3ccccc3oc2=O)=N1
InChIInChI=1S/C22H21NO2/c1-3-22(4-2)14-16-10-5-7-11-17(16)20(23-22)18-13-15-9-6-8-12-19(15)25-21(18)24/h5-13H,3-4,14H2,1-2H3
InChIKeyIOVLVQPJOGBYPC-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.75
Rot. Bonds3

About 3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one

3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one (PubChem CID 752149) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one.

Molecular Properties

Compound Name3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one
PubChem CID752149
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one
SMILESCCC1(CC)Cc2ccccc2C(c2cc3ccccc3oc2=O)=N1
InChIInChI=1S/C22H21NO2/c1-3-22(4-2)14-16-10-5-7-11-17(16)20(23-22)18-13-15-9-6-8-12-19(15)25-21(18)24/h5-13H,3-4,14H2,1-2H3
InChIKeyIOVLVQPJOGBYPC-UHFFFAOYSA-N
XLogP4.75
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10991218
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CID 91101884
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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one?
The IUPAC name of 3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one (CID 752149) is 3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one.
What is the SMILES notation for 3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one?
The canonical SMILES for 3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one is CCC1(CC)Cc2ccccc2C(c2cc3ccccc3oc2=O)=N1.
What is the InChIKey of 3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one?
The InChIKey is IOVLVQPJOGBYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-3-22(4-2)14-16-10-5-7-11-17(16)20(23-22)18-13-15-9-6-8-12-19(15)25-21(18)24/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one?
3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one has a molecular weight of 331.42 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethyl-4H-isoquinolin-1-yl)chromen-2-one is sourced from PubChem (CID 752149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).