3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

C20H20N2O3 — CID 5307146

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCOc1cccc(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C20H20N2O3/c1-24-17-8-4-7-15(11-17)18-12-19(25-21-18)20(23)22-10-9-14-5-2-3-6-16(14)13-22/h2-8,11,19H,9-10,12-13H2,1H3
InChIKeyUEMXQRRIOPQXGL-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.77
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 5307146) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID5307146
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCOc1cccc(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C20H20N2O3/c1-24-17-8-4-7-15(11-17)18-12-19(25-21-18)20(23)22-10-9-14-5-2-3-6-16(14)13-22/h2-8,11,19H,9-10,12-13H2,1H3
InChIKeyUEMXQRRIOPQXGL-UHFFFAOYSA-N
XLogP2.77
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 5307146) is 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is COc1cccc(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)c1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is UEMXQRRIOPQXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-24-17-8-4-7-15(11-17)18-12-19(25-21-18)20(23)22-10-9-14-5-2-3-6-16(14)13-22/h2-8,11,19H,9-10,12-13H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 336.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 5307146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).