5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine

C21H14N4O — CID 70798849

IUPAC5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3ccc4ncc(-c5ccccc5)nc4c3)ccc2o1
InChIInChI=1S/C21H14N4O/c22-21-25-18-11-15(7-9-20(18)26-21)14-6-8-16-17(10-14)24-19(12-23-16)13-4-2-1-3-5-13/h1-12H,(H2,22,25)
InChIKeyFMRGYBWIUHXHBQ-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.69
Rot. Bonds2

About 5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine

5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine (PubChem CID 70798849) has the molecular formula C21H14N4O and a molecular weight of 338.37 g/mol. Its IUPAC name is 5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine
PubChem CID70798849
Molecular FormulaC21H14N4O
Molecular Weight338.37 g/mol
Exact Mass338.12
IUPAC Name5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3ccc4ncc(-c5ccccc5)nc4c3)ccc2o1
InChIInChI=1S/C21H14N4O/c22-21-25-18-11-15(7-9-20(18)26-21)14-6-8-16-17(10-14)24-19(12-23-16)13-4-2-1-3-5-13/h1-12H,(H2,22,25)
InChIKeyFMRGYBWIUHXHBQ-UHFFFAOYSA-N
XLogP4.69
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of 5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine (CID 70798849) is 5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3ccc4ncc(-c5ccccc5)nc4c3)ccc2o1.
What is the InChIKey of 5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine?
The InChIKey is FMRGYBWIUHXHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O/c22-21-25-18-11-15(7-9-20(18)26-21)14-6-8-16-17(10-14)24-19(12-23-16)13-4-2-1-3-5-13/h1-12H,(H2,22,25).
What are the key properties of 5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine?
5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine has a molecular weight of 338.37 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylquinoxalin-6-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 70798849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).