methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate

C13H14FN3O2 — CID 82570029

IUPACmethyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nccc2c(F)ccc(N)c12
InChIInChI=1S/C13H14FN3O2/c1-7(13(18)19-2)17-12-11-8(5-6-16-12)9(14)3-4-10(11)15/h3-7H,15H2,1-2H3,(H,16,17)
InChIKeyBJXCSYRQKJLHGK-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.93
Rot. Bonds3

About methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate

methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate (PubChem CID 82570029) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate
PubChem CID82570029
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Namemethyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nccc2c(F)ccc(N)c12
InChIInChI=1S/C13H14FN3O2/c1-7(13(18)19-2)17-12-11-8(5-6-16-12)9(14)3-4-10(11)15/h3-7H,15H2,1-2H3,(H,16,17)
InChIKeyBJXCSYRQKJLHGK-UHFFFAOYSA-N
XLogP1.93
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-amino-5-fluoroisoquinoline-1-carboxylate
CID 82572045
5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine
CID 82569995
2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol
CID 82569992
2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid
CID 82570720
5-fluoro-1-N-phenylisoquinoline-1,8-diamine
CID 82570015
1-N-butyl-5-fluoroisoquinoline-1,8-diamine
CID 82569994
methyl 2-[(3-chloro-2-pyridinyl)amino]propanoate
CID 43515165
methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate
CID 62683776
methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate
CID 61497791
5-fluoro-1-N-piperidin-4-ylisoquinoline-1,8-diamine
CID 82570043
2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid
CID 82569965
methyl 2-[(4-methyl-3-oxopyrazin-2-yl)amino]propanoate
CID 62939909

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate?
The IUPAC name of methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate (CID 82570029) is methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate is COC(=O)C(C)Nc1nccc2c(F)ccc(N)c12.
What is the InChIKey of methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate?
The InChIKey is BJXCSYRQKJLHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-7(13(18)19-2)17-12-11-8(5-6-16-12)9(14)3-4-10(11)15/h3-7H,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate?
methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate has a molecular weight of 263.27 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate is sourced from PubChem (CID 82570029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).