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

C17H13N3O2 — CID 663507

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1N1CCc2ccccc2C1
InChIInChI=1S/C17H13N3O2/c18-10-14-17(22-16(19-14)15-6-3-9-21-15)20-8-7-12-4-1-2-5-13(12)11-20/h1-6,9H,7-8,11H2
InChIKeyLNROJYWTBBRMMG-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.37
Rot. Bonds2

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

5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 663507) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
PubChem CID663507
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1N1CCc2ccccc2C1
InChIInChI=1S/C17H13N3O2/c18-10-14-17(22-16(19-14)15-6-3-9-21-15)20-8-7-12-4-1-2-5-13(12)11-20/h1-6,9H,7-8,11H2
InChIKeyLNROJYWTBBRMMG-UHFFFAOYSA-N
XLogP3.37
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.37
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-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile (CID 663507) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccco2)oc1N1CCc2ccccc2C1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is LNROJYWTBBRMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c18-10-14-17(22-16(19-14)15-6-3-9-21-15)20-8-7-12-4-1-2-5-13(12)11-20/h1-6,9H,7-8,11H2.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 291.31 g/mol, XLogP of 3.37, 2 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-(furan-2-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 663507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).