tert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate

C26H23FN2O2 — CID 68958084

IUPACtert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cncc3ccccc23)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H23FN2O2/c1-26(2,3)31-25(30)22-13-8-17(14-24(22)29-20-11-9-19(27)10-12-20)23-16-28-15-18-6-4-5-7-21(18)23/h4-16,29H,1-3H3
InChIKeyZVCRSBLXANGBDQ-UHFFFAOYSA-N
MW414.48 g/mol
LogP6.74
Rot. Bonds4

About tert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate

tert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate (PubChem CID 68958084) has the molecular formula C26H23FN2O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is tert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate
PubChem CID68958084
Molecular FormulaC26H23FN2O2
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Nametert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cncc3ccccc23)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H23FN2O2/c1-26(2,3)31-25(30)22-13-8-17(14-24(22)29-20-11-9-19(27)10-12-20)23-16-28-15-18-6-4-5-7-21(18)23/h4-16,29H,1-3H3
InChIKeyZVCRSBLXANGBDQ-UHFFFAOYSA-N
XLogP6.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate?
The IUPAC name of tert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate (CID 68958084) is tert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate.
What is the SMILES notation for tert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate?
The canonical SMILES for tert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate is CC(C)(C)OC(=O)c1ccc(-c2cncc3ccccc23)cc1Nc1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate?
The InChIKey is ZVCRSBLXANGBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2/c1-26(2,3)31-25(30)22-13-8-17(14-24(22)29-20-11-9-19(27)10-12-20)23-16-28-15-18-6-4-5-7-21(18)23/h4-16,29H,1-3H3.
What are the key properties of tert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate?
tert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate has a molecular weight of 414.48 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluoroanilino)-4-isoquinolin-4-ylbenzoate is sourced from PubChem (CID 68958084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).