methyl 8-amino-5-fluoroisoquinoline-1-carboxylate

C11H9FN2O2 — CID 82572045

IUPACmethyl 8-amino-5-fluoroisoquinoline-1-carboxylate
SMILESCOC(=O)c1nccc2c(F)ccc(N)c12
InChIInChI=1S/C11H9FN2O2/c1-16-11(15)10-9-6(4-5-14-10)7(12)2-3-8(9)13/h2-5H,13H2,1H3
InChIKeySPYYPWSLIVWBTJ-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.74
Rot. Bonds1

About methyl 8-amino-5-fluoroisoquinoline-1-carboxylate

methyl 8-amino-5-fluoroisoquinoline-1-carboxylate (PubChem CID 82572045) has the molecular formula C11H9FN2O2 and a molecular weight of 220.20 g/mol. Its IUPAC name is methyl 8-amino-5-fluoroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-amino-5-fluoroisoquinoline-1-carboxylate
PubChem CID82572045
Molecular FormulaC11H9FN2O2
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Namemethyl 8-amino-5-fluoroisoquinoline-1-carboxylate
SMILESCOC(=O)c1nccc2c(F)ccc(N)c12
InChIInChI=1S/C11H9FN2O2/c1-16-11(15)10-9-6(4-5-14-10)7(12)2-3-8(9)13/h2-5H,13H2,1H3
InChIKeySPYYPWSLIVWBTJ-UHFFFAOYSA-N
XLogP1.74
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate
CID 82570029
5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide
CID 82571947
methyl 3-fluoro-4-methylpyridine-2-carboxylate
CID 130618402
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
ethane;methyl 3-aminopyridine-2-carboxylate
CID 168887245
methyl 3-amino-4-methoxypyridine-2-carboxylate
CID 146485180
2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol
CID 82569992
5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine
CID 82569995
methyl 7-fluoroisoquinoline-1-carboxylate
CID 82572059
methyl 6-chloroisoquinoline-1-carboxylate
CID 82572070
2-chloro-3-methylpyridin-4-amine;methyl 4-amino-3-methylpyridine-2-carboxylate
CID 165095154
methyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-methoxypyridine-2-carboxylate
CID 71150711

Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-5-fluoroisoquinoline-1-carboxylate?
The IUPAC name of methyl 8-amino-5-fluoroisoquinoline-1-carboxylate (CID 82572045) is methyl 8-amino-5-fluoroisoquinoline-1-carboxylate.
What is the SMILES notation for methyl 8-amino-5-fluoroisoquinoline-1-carboxylate?
The canonical SMILES for methyl 8-amino-5-fluoroisoquinoline-1-carboxylate is COC(=O)c1nccc2c(F)ccc(N)c12.
What is the InChIKey of methyl 8-amino-5-fluoroisoquinoline-1-carboxylate?
The InChIKey is SPYYPWSLIVWBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2/c1-16-11(15)10-9-6(4-5-14-10)7(12)2-3-8(9)13/h2-5H,13H2,1H3.
What are the key properties of methyl 8-amino-5-fluoroisoquinoline-1-carboxylate?
methyl 8-amino-5-fluoroisoquinoline-1-carboxylate has a molecular weight of 220.20 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-5-fluoroisoquinoline-1-carboxylate is sourced from PubChem (CID 82572045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).