6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C23H14F3N3O — CID 45484868

IUPAC6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESFC(F)(F)c1ccc(Nc2noc3cc(-c4cccc5cnccc45)ccc23)cc1
InChIInChI=1S/C23H14F3N3O/c24-23(25,26)16-5-7-17(8-6-16)28-22-20-9-4-14(12-21(20)30-29-22)18-3-1-2-15-13-27-11-10-19(15)18/h1-13H,(H,28,29)
InChIKeyYHOGLWOZNXUYKM-UHFFFAOYSA-N
MW405.38 g/mol
LogP6.81
Rot. Bonds3

About 6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 45484868) has the molecular formula C23H14F3N3O and a molecular weight of 405.38 g/mol. Its IUPAC name is 6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
PubChem CID45484868
Molecular FormulaC23H14F3N3O
Molecular Weight405.38 g/mol
Exact Mass405.11
IUPAC Name6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESFC(F)(F)c1ccc(Nc2noc3cc(-c4cccc5cnccc45)ccc23)cc1
InChIInChI=1S/C23H14F3N3O/c24-23(25,26)16-5-7-17(8-6-16)28-22-20-9-4-14(12-21(20)30-29-22)18-3-1-2-15-13-27-11-10-19(15)18/h1-13H,(H,28,29)
InChIKeyYHOGLWOZNXUYKM-UHFFFAOYSA-N
XLogP6.81
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.38
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 45484868) is 6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is FC(F)(F)c1ccc(Nc2noc3cc(-c4cccc5cnccc45)ccc23)cc1.
What is the InChIKey of 6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The InChIKey is YHOGLWOZNXUYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O/c24-23(25,26)16-5-7-17(8-6-16)28-22-20-9-4-14(12-21(20)30-29-22)18-3-1-2-15-13-27-11-10-19(15)18/h1-13H,(H,28,29).
What are the key properties of 6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 405.38 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isoquinolin-5-yl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 45484868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).