3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one

C22H21NO4 — CID 1081484

IUPAC3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one
SMILESCOc1cc2c(cc1OC)C(c1cc3ccccc3oc1=O)=NC(C)(C)C2
InChIInChI=1S/C22H21NO4/c1-22(2)12-14-10-18(25-3)19(26-4)11-15(14)20(23-22)16-9-13-7-5-6-8-17(13)27-21(16)24/h5-11H,12H2,1-4H3
InChIKeySNICUMZYPOCXCO-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.98
Rot. Bonds3

About 3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one

3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one (PubChem CID 1081484) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one.

Molecular Properties

Compound Name3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one
PubChem CID1081484
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one
SMILESCOc1cc2c(cc1OC)C(c1cc3ccccc3oc1=O)=NC(C)(C)C2
InChIInChI=1S/C22H21NO4/c1-22(2)12-14-10-18(25-3)19(26-4)11-15(14)20(23-22)16-9-13-7-5-6-8-17(13)27-21(16)24/h5-11H,12H2,1-4H3
InChIKeySNICUMZYPOCXCO-UHFFFAOYSA-N
XLogP3.98
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one?
The IUPAC name of 3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one (CID 1081484) is 3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one.
What is the SMILES notation for 3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one?
The canonical SMILES for 3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one is COc1cc2c(cc1OC)C(c1cc3ccccc3oc1=O)=NC(C)(C)C2.
What is the InChIKey of 3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one?
The InChIKey is SNICUMZYPOCXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-22(2)12-14-10-18(25-3)19(26-4)11-15(14)20(23-22)16-9-13-7-5-6-8-17(13)27-21(16)24/h5-11H,12H2,1-4H3.
What are the key properties of 3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one?
3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one has a molecular weight of 363.41 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one is sourced from PubChem (CID 1081484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).