4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid

C16H19FN2O3 — CID 122059013

IUPAC4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid
SMILESCOc1cc2ccnc(NC(C)(C)CCC(=O)O)c2cc1F
InChIInChI=1S/C16H19FN2O3/c1-16(2,6-4-14(20)21)19-15-11-9-12(17)13(22-3)8-10(11)5-7-18-15/h5,7-9H,4,6H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyFIBKXQOLIIPYQM-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.44
Rot. Bonds6

About 4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid

4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid (PubChem CID 122059013) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid
PubChem CID122059013
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid
SMILESCOc1cc2ccnc(NC(C)(C)CCC(=O)O)c2cc1F
InChIInChI=1S/C16H19FN2O3/c1-16(2,6-4-14(20)21)19-15-11-9-12(17)13(22-3)8-10(11)5-7-18-15/h5,7-9H,4,6H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyFIBKXQOLIIPYQM-UHFFFAOYSA-N
XLogP3.44
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(7-fluoro-6-methoxyquinolin-4-yl)amino]-4-methylpentanoic acid
CID 122059031
2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid
CID 106535969
4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068854
4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122086650
7-fluoro-6-methoxyisoquinolin-1-amine
CID 82276421
4-[(4-fluoro-3-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 114840334
(7-fluoro-6-methoxyisoquinolin-1-yl)methanamine
CID 82396051
N-(2,2-dimethylpropyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106537879
1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid
CID 82571152
N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine
CID 106541100
2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea
CID 106539333
4-[[2-(dimethylamino)pyrimidin-4-yl]amino]-4-methylpentanoic acid
CID 64830834

Frequently Asked Questions

What is the IUPAC name of 4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid (CID 122059013) is 4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid is COc1cc2ccnc(NC(C)(C)CCC(=O)O)c2cc1F.
What is the InChIKey of 4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid?
The InChIKey is FIBKXQOLIIPYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-16(2,6-4-14(20)21)19-15-11-9-12(17)13(22-3)8-10(11)5-7-18-15/h5,7-9H,4,6H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid?
4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid has a molecular weight of 306.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-fluoro-6-methoxyisoquinolin-1-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122059013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).