tert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate

C22H24FNO3 — CID 167494481

IUPACtert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate
SMILESCC1c2ccc(F)cc2C(O)=C(C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C22H24FNO3/c1-14-17-11-10-16(23)12-18(17)20(25)19(21(26)27-22(2,3)4)24(14)13-15-8-6-5-7-9-15/h5-12,14,25H,13H2,1-4H3
InChIKeyIZICNKALOMGXJX-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.97
Rot. Bonds3

About tert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate

tert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate (PubChem CID 167494481) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is tert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate
PubChem CID167494481
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Nametert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate
SMILESCC1c2ccc(F)cc2C(O)=C(C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C22H24FNO3/c1-14-17-11-10-16(23)12-18(17)20(25)19(21(26)27-22(2,3)4)24(14)13-15-8-6-5-7-9-15/h5-12,14,25H,13H2,1-4H3
InChIKeyIZICNKALOMGXJX-UHFFFAOYSA-N
XLogP4.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.97
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-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate (CID 167494481) is tert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate is CC1c2ccc(F)cc2C(O)=C(C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate?
The InChIKey is IZICNKALOMGXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-14-17-11-10-16(23)12-18(17)20(25)19(21(26)27-22(2,3)4)24(14)13-15-8-6-5-7-9-15/h5-12,14,25H,13H2,1-4H3.
What are the key properties of tert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate?
tert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 4.97, 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-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 167494481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).