5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine

C16H17N3O — CID 117421809

IUPAC5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine
SMILESCC(C)(C)c1cncc2cc(-c3cc(N)no3)ccc12
InChIInChI=1S/C16H17N3O/c1-16(2,3)13-9-18-8-11-6-10(4-5-12(11)13)14-7-15(17)19-20-14/h4-9H,1-3H3,(H2,17,19)
InChIKeyKDFVWFCNZSUAHR-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.77
Rot. Bonds1

About 5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine

5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine (PubChem CID 117421809) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine
PubChem CID117421809
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine
SMILESCC(C)(C)c1cncc2cc(-c3cc(N)no3)ccc12
InChIInChI=1S/C16H17N3O/c1-16(2,3)13-9-18-8-11-6-10(4-5-12(11)13)14-7-15(17)19-20-14/h4-9H,1-3H3,(H2,17,19)
InChIKeyKDFVWFCNZSUAHR-UHFFFAOYSA-N
XLogP3.77
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine?
The IUPAC name of 5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine (CID 117421809) is 5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine?
The canonical SMILES for 5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine is CC(C)(C)c1cncc2cc(-c3cc(N)no3)ccc12.
What is the InChIKey of 5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine?
The InChIKey is KDFVWFCNZSUAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-16(2,3)13-9-18-8-11-6-10(4-5-12(11)13)14-7-15(17)19-20-14/h4-9H,1-3H3,(H2,17,19).
What are the key properties of 5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine?
5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine has a molecular weight of 267.33 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine is sourced from PubChem (CID 117421809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).