tert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate

C21H21F2NO3 — CID 167494498

IUPACtert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(O)c2ccc(F)c(F)c2CN1Cc1ccccc1
InChIInChI=1S/C21H21F2NO3/c1-21(2,3)27-20(26)18-19(25)14-9-10-16(22)17(23)15(14)12-24(18)11-13-7-5-4-6-8-13/h4-10,25H,11-12H2,1-3H3
InChIKeyLITKWFFEFIDQQJ-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate

tert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate (PubChem CID 167494498) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is tert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate
PubChem CID167494498
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Nametert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(O)c2ccc(F)c(F)c2CN1Cc1ccccc1
InChIInChI=1S/C21H21F2NO3/c1-21(2,3)27-20(26)18-19(25)14-9-10-16(22)17(23)15(14)12-24(18)11-13-7-5-4-6-8-13/h4-10,25H,11-12H2,1-3H3
InChIKeyLITKWFFEFIDQQJ-UHFFFAOYSA-N
XLogP4.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.55
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-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate (CID 167494498) is tert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate is CC(C)(C)OC(=O)C1=C(O)c2ccc(F)c(F)c2CN1Cc1ccccc1.
What is the InChIKey of tert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate?
The InChIKey is LITKWFFEFIDQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3/c1-21(2,3)27-20(26)18-19(25)14-9-10-16(22)17(23)15(14)12-24(18)11-13-7-5-4-6-8-13/h4-10,25H,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate?
tert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate has a molecular weight of 373.40 g/mol, XLogP of 4.55, 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-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 167494498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).