tert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate

C15H17FN2O3 — CID 178029742

IUPACtert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CNc1cc2cc[nH]c(=O)c2cc1F
InChIInChI=1S/C15H17FN2O3/c1-15(2,3)21-13(19)8-18-12-6-9-4-5-17-14(20)10(9)7-11(12)16/h4-7,18H,8H2,1-3H3,(H,17,20)
InChIKeyBCYIFKICLJZTKZ-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.42
Rot. Bonds3

About tert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate

tert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate (PubChem CID 178029742) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is tert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate
PubChem CID178029742
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Nametert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CNc1cc2cc[nH]c(=O)c2cc1F
InChIInChI=1S/C15H17FN2O3/c1-15(2,3)21-13(19)8-18-12-6-9-4-5-17-14(20)10(9)7-11(12)16/h4-7,18H,8H2,1-3H3,(H,17,20)
InChIKeyBCYIFKICLJZTKZ-UHFFFAOYSA-N
XLogP2.42
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate (CID 178029742) is tert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate is CC(C)(C)OC(=O)CNc1cc2cc[nH]c(=O)c2cc1F.
What is the InChIKey of tert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate?
The InChIKey is BCYIFKICLJZTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-15(2,3)21-13(19)8-18-12-6-9-4-5-17-14(20)10(9)7-11(12)16/h4-7,18H,8H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate?
tert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate has a molecular weight of 292.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate is sourced from PubChem (CID 178029742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).