7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one

C22H22N2O2 — CID 158134141

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one
SMILESCc1noc(C)c1-c1ccc2c(c1)C(C)(c1ccccc1)N(C)C(=O)C2
InChIInChI=1S/C22H22N2O2/c1-14-21(15(2)26-23-14)17-11-10-16-13-20(25)24(4)22(3,19(16)12-17)18-8-6-5-7-9-18/h5-12H,13H2,1-4H3
InChIKeyFTDFOTCUYLEREE-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.24
Rot. Bonds2

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one

7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one (PubChem CID 158134141) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one
PubChem CID158134141
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one
SMILESCc1noc(C)c1-c1ccc2c(c1)C(C)(c1ccccc1)N(C)C(=O)C2
InChIInChI=1S/C22H22N2O2/c1-14-21(15(2)26-23-14)17-11-10-16-13-20(25)24(4)22(3,19(16)12-17)18-8-6-5-7-9-18/h5-12H,13H2,1-4H3
InChIKeyFTDFOTCUYLEREE-UHFFFAOYSA-N
XLogP4.24
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one (CID 158134141) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one is Cc1noc(C)c1-c1ccc2c(c1)C(C)(c1ccccc1)N(C)C(=O)C2.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one?
The InChIKey is FTDFOTCUYLEREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-14-21(15(2)26-23-14)17-11-10-16-13-20(25)24(4)22(3,19(16)12-17)18-8-6-5-7-9-18/h5-12H,13H2,1-4H3.
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one has a molecular weight of 346.43 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2-dimethyl-1-phenyl-4H-isoquinolin-3-one is sourced from PubChem (CID 158134141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).