3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid

C29H23FN2O5 — CID 89491209

IUPAC3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid
SMILESCCC1(F)Oc2ccc(C3(C(=O)Nc4cc5ccccc5c(-c5cccc(C(=O)O)c5)n4)CC3)cc2O1
InChIInChI=1S/C29H23FN2O5/c1-2-29(30)36-22-11-10-20(16-23(22)37-29)28(12-13-28)27(35)32-24-15-17-6-3-4-9-21(17)25(31-24)18-7-5-8-19(14-18)26(33)34/h3-11,14-16H,2,12-13H2,1H3,(H,33,34)(H,31,32,35)
InChIKeyDGZBOTOADZQQMS-UHFFFAOYSA-N
MW498.51 g/mol
LogP6.07
Rot. Bonds6

About 3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid

3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid (PubChem CID 89491209) has the molecular formula C29H23FN2O5 and a molecular weight of 498.51 g/mol. Its IUPAC name is 3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid
PubChem CID89491209
Molecular FormulaC29H23FN2O5
Molecular Weight498.51 g/mol
Exact Mass498.16
IUPAC Name3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid
SMILESCCC1(F)Oc2ccc(C3(C(=O)Nc4cc5ccccc5c(-c5cccc(C(=O)O)c5)n4)CC3)cc2O1
InChIInChI=1S/C29H23FN2O5/c1-2-29(30)36-22-11-10-20(16-23(22)37-29)28(12-13-28)27(35)32-24-15-17-6-3-4-9-21(17)25(31-24)18-7-5-8-19(14-18)26(33)34/h3-11,14-16H,2,12-13H2,1H3,(H,33,34)(H,31,32,35)
InChIKeyDGZBOTOADZQQMS-UHFFFAOYSA-N
XLogP6.07
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid?
The IUPAC name of 3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid (CID 89491209) is 3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid is CCC1(F)Oc2ccc(C3(C(=O)Nc4cc5ccccc5c(-c5cccc(C(=O)O)c5)n4)CC3)cc2O1.
What is the InChIKey of 3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid?
The InChIKey is DGZBOTOADZQQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O5/c1-2-29(30)36-22-11-10-20(16-23(22)37-29)28(12-13-28)27(35)32-24-15-17-6-3-4-9-21(17)25(31-24)18-7-5-8-19(14-18)26(33)34/h3-11,14-16H,2,12-13H2,1H3,(H,33,34)(H,31,32,35).
What are the key properties of 3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid?
3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid has a molecular weight of 498.51 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid is sourced from PubChem (CID 89491209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).