2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid

C18H16FN3O3 — CID 143261410

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid
SMILESCOc1ccc(F)c(C(Nc2ccc3c(N)nccc3c2)C(=O)O)c1
InChIInChI=1S/C18H16FN3O3/c1-25-12-3-5-15(19)14(9-12)16(18(23)24)22-11-2-4-13-10(8-11)6-7-21-17(13)20/h2-9,16,22H,1H3,(H2,20,21)(H,23,24)
InChIKeyFBAOBMBIPVKYDX-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.20
Rot. Bonds5

About 2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid

2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid (PubChem CID 143261410) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid
PubChem CID143261410
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid
SMILESCOc1ccc(F)c(C(Nc2ccc3c(N)nccc3c2)C(=O)O)c1
InChIInChI=1S/C18H16FN3O3/c1-25-12-3-5-15(19)14(9-12)16(18(23)24)22-11-2-4-13-10(8-11)6-7-21-17(13)20/h2-9,16,22H,1H3,(H2,20,21)(H,23,24)
InChIKeyFBAOBMBIPVKYDX-UHFFFAOYSA-N
XLogP3.20
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid (CID 143261410) is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid is COc1ccc(F)c(C(Nc2ccc3c(N)nccc3c2)C(=O)O)c1.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid?
The InChIKey is FBAOBMBIPVKYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-25-12-3-5-15(19)14(9-12)16(18(23)24)22-11-2-4-13-10(8-11)6-7-21-17(13)20/h2-9,16,22H,1H3,(H2,20,21)(H,23,24).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid?
2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid has a molecular weight of 341.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid is sourced from PubChem (CID 143261410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).