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

C20H17NO2 — CID 709474

IUPAC3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one
SMILESCC1(C)Cc2ccccc2C(c2cc3ccccc3oc2=O)=N1
InChIInChI=1S/C20H17NO2/c1-20(2)12-14-8-3-5-9-15(14)18(21-20)16-11-13-7-4-6-10-17(13)23-19(16)22/h3-11H,12H2,1-2H3
InChIKeyOIMSGYTYUKJLEZ-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.97
Rot. Bonds1

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

3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one (PubChem CID 709474) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one.

Molecular Properties

Compound Name3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one
PubChem CID709474
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one
SMILESCC1(C)Cc2ccccc2C(c2cc3ccccc3oc2=O)=N1
InChIInChI=1S/C20H17NO2/c1-20(2)12-14-8-3-5-9-15(14)18(21-20)16-11-13-7-4-6-10-17(13)23-19(16)22/h3-11H,12H2,1-2H3
InChIKeyOIMSGYTYUKJLEZ-UHFFFAOYSA-N
XLogP3.97
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one?
The IUPAC name of 3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one (CID 709474) is 3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one.
What is the SMILES notation for 3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one?
The canonical SMILES for 3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one is CC1(C)Cc2ccccc2C(c2cc3ccccc3oc2=O)=N1.
What is the InChIKey of 3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one?
The InChIKey is OIMSGYTYUKJLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2/c1-20(2)12-14-8-3-5-9-15(14)18(21-20)16-11-13-7-4-6-10-17(13)23-19(16)22/h3-11H,12H2,1-2H3.
What are the key properties of 3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one?
3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one has a molecular weight of 303.36 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one is sourced from PubChem (CID 709474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).