tert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate

C21H22FNO3 — CID 167494476

IUPACtert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(O)c2cccc(F)c2CN1Cc1ccccc1
InChIInChI=1S/C21H22FNO3/c1-21(2,3)26-20(25)18-19(24)15-10-7-11-17(22)16(15)13-23(18)12-14-8-5-4-6-9-14/h4-11,24H,12-13H2,1-3H3
InChIKeyIDCIRZOGTICCNE-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate

tert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate (PubChem CID 167494476) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is tert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate
PubChem CID167494476
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Nametert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(O)c2cccc(F)c2CN1Cc1ccccc1
InChIInChI=1S/C21H22FNO3/c1-21(2,3)26-20(25)18-19(24)15-10-7-11-17(22)16(15)13-23(18)12-14-8-5-4-6-9-14/h4-11,24H,12-13H2,1-3H3
InChIKeyIDCIRZOGTICCNE-UHFFFAOYSA-N
XLogP4.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate (CID 167494476) is tert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate is CC(C)(C)OC(=O)C1=C(O)c2cccc(F)c2CN1Cc1ccccc1.
What is the InChIKey of tert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate?
The InChIKey is IDCIRZOGTICCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-21(2,3)26-20(25)18-19(24)15-10-7-11-17(22)16(15)13-23(18)12-14-8-5-4-6-9-14/h4-11,24H,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate?
tert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 167494476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).