2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid

C23H20FN3O5 — CID 67178161

IUPAC2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid
SMILESCC1(C)C(=O)N(CC(=O)O)c2cc(F)ccc2N1C(=O)COc1cccc2cnccc12
InChIInChI=1S/C23H20FN3O5/c1-23(2)22(31)26(12-21(29)30)18-10-15(24)6-7-17(18)27(23)20(28)13-32-19-5-3-4-14-11-25-9-8-16(14)19/h3-11H,12-13H2,1-2H3,(H,29,30)
InChIKeyMORPFTJVWFOPCK-UHFFFAOYSA-N
MW437.43 g/mol
LogP3.00
Rot. Bonds5

About 2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid

2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid (PubChem CID 67178161) has the molecular formula C23H20FN3O5 and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid
PubChem CID67178161
Molecular FormulaC23H20FN3O5
Molecular Weight437.43 g/mol
Exact Mass437.14
IUPAC Name2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid
SMILESCC1(C)C(=O)N(CC(=O)O)c2cc(F)ccc2N1C(=O)COc1cccc2cnccc12
InChIInChI=1S/C23H20FN3O5/c1-23(2)22(31)26(12-21(29)30)18-10-15(24)6-7-17(18)27(23)20(28)13-32-19-5-3-4-14-11-25-9-8-16(14)19/h3-11H,12-13H2,1-2H3,(H,29,30)
InChIKeyMORPFTJVWFOPCK-UHFFFAOYSA-N
XLogP3.00
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid (CID 67178161) is 2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid is CC1(C)C(=O)N(CC(=O)O)c2cc(F)ccc2N1C(=O)COc1cccc2cnccc12.
What is the InChIKey of 2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid?
The InChIKey is MORPFTJVWFOPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O5/c1-23(2)22(31)26(12-21(29)30)18-10-15(24)6-7-17(18)27(23)20(28)13-32-19-5-3-4-14-11-25-9-8-16(14)19/h3-11H,12-13H2,1-2H3,(H,29,30).
What are the key properties of 2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid?
2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid has a molecular weight of 437.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid is sourced from PubChem (CID 67178161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).