5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile

C20H17N3O2 — CID 663473

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccccc1-c1nc(C#N)c(N2CCc3ccccc3C2)o1
InChIInChI=1S/C20H17N3O2/c1-24-18-9-5-4-8-16(18)19-22-17(12-21)20(25-19)23-11-10-14-6-2-3-7-15(14)13-23/h2-9H,10-11,13H2,1H3
InChIKeyBHGCHTSXQYPASQ-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.78
Rot. Bonds3

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile

5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 663473) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID663473
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccccc1-c1nc(C#N)c(N2CCc3ccccc3C2)o1
InChIInChI=1S/C20H17N3O2/c1-24-18-9-5-4-8-16(18)19-22-17(12-21)20(25-19)23-11-10-14-6-2-3-7-15(14)13-23/h2-9H,10-11,13H2,1H3
InChIKeyBHGCHTSXQYPASQ-UHFFFAOYSA-N
XLogP3.78
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 663473) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile is COc1ccccc1-c1nc(C#N)c(N2CCc3ccccc3C2)o1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is BHGCHTSXQYPASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-24-18-9-5-4-8-16(18)19-22-17(12-21)20(25-19)23-11-10-14-6-2-3-7-15(14)13-23/h2-9H,10-11,13H2,1H3.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 663473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).