2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid

C37H25F5N4O11 — CID 69302825

IUPAC2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2cc(Oc3ccc(OC(F)(F)F)cc3)ccc2c1O.O=C(O)CNC(=O)c1ncc2ccc(Oc3ccc(F)c(F)c3)cc2c1O
InChIInChI=1S/C19H13F3N2O6.C18H12F2N2O5/c20-19(21,22)30-12-3-1-11(2-4-12)29-13-5-6-14-10(7-13)8-23-16(17(14)27)18(28)24-9-15(25)26;19-13-4-3-11(6-14(13)20)27-10-2-1-9-7-21-16(17(25)12(9)5-10)18(26)22-8-15(23)24/h1-8,27H,9H2,(H,24,28)(H,25,26);1-7,25H,8H2,(H,22,26)(H,23,24)
InChIKeyGIJXFQWKLNYSMB-UHFFFAOYSA-N
MW796.61 g/mol
LogP6.27
Rot. Bonds11

About 2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid

2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 69302825) has the molecular formula C37H25F5N4O11 and a molecular weight of 796.61 g/mol. Its IUPAC name is 2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID69302825
Molecular FormulaC37H25F5N4O11
Molecular Weight796.61 g/mol
Exact Mass796.14
IUPAC Name2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2cc(Oc3ccc(OC(F)(F)F)cc3)ccc2c1O.O=C(O)CNC(=O)c1ncc2ccc(Oc3ccc(F)c(F)c3)cc2c1O
InChIInChI=1S/C19H13F3N2O6.C18H12F2N2O5/c20-19(21,22)30-12-3-1-11(2-4-12)29-13-5-6-14-10(7-13)8-23-16(17(14)27)18(28)24-9-15(25)26;19-13-4-3-11(6-14(13)20)27-10-2-1-9-7-21-16(17(25)12(9)5-10)18(26)22-8-15(23)24/h1-8,27H,9H2,(H,24,28)(H,25,26);1-7,25H,8H2,(H,22,26)(H,23,24)
InChIKeyGIJXFQWKLNYSMB-UHFFFAOYSA-N
XLogP6.27
TPSA226.73 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500796.61
LogP ≤ 56.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11269324
2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784307
2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 70806926
2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784482
2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 68783485
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid
CID 69177064
2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid
CID 66860563
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 68916509
bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
CID 155163629

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid (CID 69302825) is 2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc2cc(Oc3ccc(OC(F)(F)F)cc3)ccc2c1O.O=C(O)CNC(=O)c1ncc2ccc(Oc3ccc(F)c(F)c3)cc2c1O.
What is the InChIKey of 2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is GIJXFQWKLNYSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O6.C18H12F2N2O5/c20-19(21,22)30-12-3-1-11(2-4-12)29-13-5-6-14-10(7-13)8-23-16(17(14)27)18(28)24-9-15(25)26;19-13-4-3-11(6-14(13)20)27-10-2-1-9-7-21-16(17(25)12(9)5-10)18(26)22-8-15(23)24/h1-8,27H,9H2,(H,24,28)(H,25,26);1-7,25H,8H2,(H,22,26)(H,23,24).
What are the key properties of 2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid?
2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 796.61 g/mol, XLogP of 6.27, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 69302825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).