(1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one

C21H20N2O2 — CID 158308730

IUPAC(1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one
SMILESCc1noc(C)c1-c1ccc2c(c1)[C@H](c1ccccc1)N(C)C(=O)C2
InChIInChI=1S/C21H20N2O2/c1-13-20(14(2)25-22-13)17-10-9-16-12-19(24)23(3)21(18(16)11-17)15-7-5-4-6-8-15/h4-11,21H,12H2,1-3H3/t21-/m0/s1
InChIKeyGNKKUZVSRMCDEE-NRFANRHFSA-N
MW332.40 g/mol
LogP4.06
Rot. Bonds2

About (1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one

(1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one (PubChem CID 158308730) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one
PubChem CID158308730
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one
SMILESCc1noc(C)c1-c1ccc2c(c1)[C@H](c1ccccc1)N(C)C(=O)C2
InChIInChI=1S/C21H20N2O2/c1-13-20(14(2)25-22-13)17-10-9-16-12-19(24)23(3)21(18(16)11-17)15-7-5-4-6-8-15/h4-11,21H,12H2,1-3H3/t21-/m0/s1
InChIKeyGNKKUZVSRMCDEE-NRFANRHFSA-N
XLogP4.06
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one (CID 158308730) is (1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one is Cc1noc(C)c1-c1ccc2c(c1)[C@H](c1ccccc1)N(C)C(=O)C2.
What is the InChIKey of (1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one?
The InChIKey is GNKKUZVSRMCDEE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-13-20(14(2)25-22-13)17-10-9-16-12-19(24)23(3)21(18(16)11-17)15-7-5-4-6-8-15/h4-11,21H,12H2,1-3H3/t21-/m0/s1.
What are the key properties of (1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one?
(1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one has a molecular weight of 332.40 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 158308730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).