3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one

C21H19NO2 — CID 1081486

IUPAC3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one
SMILESCc1ccc2c(c1)C(c1cc3ccccc3oc1=O)=NC(C)(C)C2
InChIInChI=1S/C21H19NO2/c1-13-8-9-15-12-21(2,3)22-19(16(15)10-13)17-11-14-6-4-5-7-18(14)24-20(17)23/h4-11H,12H2,1-3H3
InChIKeyLXZBZXJLKDACRF-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.27
Rot. Bonds1

About 3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one

3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one (PubChem CID 1081486) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one.

Molecular Properties

Compound Name3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one
PubChem CID1081486
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one
SMILESCc1ccc2c(c1)C(c1cc3ccccc3oc1=O)=NC(C)(C)C2
InChIInChI=1S/C21H19NO2/c1-13-8-9-15-12-21(2,3)22-19(16(15)10-13)17-11-14-6-4-5-7-18(14)24-20(17)23/h4-11H,12H2,1-3H3
InChIKeyLXZBZXJLKDACRF-UHFFFAOYSA-N
XLogP4.27
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.27
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-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one?
The IUPAC name of 3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one (CID 1081486) is 3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one.
What is the SMILES notation for 3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one?
The canonical SMILES for 3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one is Cc1ccc2c(c1)C(c1cc3ccccc3oc1=O)=NC(C)(C)C2.
What is the InChIKey of 3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one?
The InChIKey is LXZBZXJLKDACRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-13-8-9-15-12-21(2,3)22-19(16(15)10-13)17-11-14-6-4-5-7-18(14)24-20(17)23/h4-11H,12H2,1-3H3.
What are the key properties of 3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one?
3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one has a molecular weight of 317.39 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one is sourced from PubChem (CID 1081486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).