4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid

C24H19FN2O3 — CID 118887997

IUPAC4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid
SMILESC[C@@H](Nc1nccc2cccc(Oc3ccc(F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H19FN2O3/c1-15(16-5-7-18(8-6-16)24(28)29)27-23-22-17(13-14-26-23)3-2-4-21(22)30-20-11-9-19(25)10-12-20/h2-15H,1H3,(H,26,27)(H,28,29)/t15-/m1/s1
InChIKeyCAYSQJSKVXPSHL-OAHLLOKOSA-N
MW402.43 g/mol
LogP6.04
Rot. Bonds6

About 4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid

4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid (PubChem CID 118887997) has the molecular formula C24H19FN2O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid
PubChem CID118887997
Molecular FormulaC24H19FN2O3
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Name4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid
SMILESC[C@@H](Nc1nccc2cccc(Oc3ccc(F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H19FN2O3/c1-15(16-5-7-18(8-6-16)24(28)29)27-23-22-17(13-14-26-23)3-2-4-21(22)30-20-11-9-19(25)10-12-20/h2-15H,1H3,(H,26,27)(H,28,29)/t15-/m1/s1
InChIKeyCAYSQJSKVXPSHL-OAHLLOKOSA-N
XLogP6.04
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.43
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid (CID 118887997) is 4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid is C[C@@H](Nc1nccc2cccc(Oc3ccc(F)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid?
The InChIKey is CAYSQJSKVXPSHL-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H19FN2O3/c1-15(16-5-7-18(8-6-16)24(28)29)27-23-22-17(13-14-26-23)3-2-4-21(22)30-20-11-9-19(25)10-12-20/h2-15H,1H3,(H,26,27)(H,28,29)/t15-/m1/s1.
What are the key properties of 4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid?
4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid has a molecular weight of 402.43 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 118887997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).