ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate

C28H25FN2O3 — CID 170558744

IUPACethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)cc1O[C@@H]1CCc2ccc(-c3cccc4c(N)nccc34)cc21
InChIInChI=1S/C28H25FN2O3/c1-2-33-27(32)15-19-8-10-20(29)16-26(19)34-25-11-9-17-6-7-18(14-24(17)25)21-4-3-5-23-22(21)12-13-31-28(23)30/h3-8,10,12-14,16,25H,2,9,11,15H2,1H3,(H2,30,31)/t25-/m1/s1
InChIKeySFRYHPRSGAENQW-RUZDIDTESA-N
MW456.52 g/mol
LogP5.80
Rot. Bonds6

About ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate

ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate (PubChem CID 170558744) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate
PubChem CID170558744
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Nameethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)cc1O[C@@H]1CCc2ccc(-c3cccc4c(N)nccc34)cc21
InChIInChI=1S/C28H25FN2O3/c1-2-33-27(32)15-19-8-10-20(29)16-26(19)34-25-11-9-17-6-7-18(14-24(17)25)21-4-3-5-23-22(21)12-13-31-28(23)30/h3-8,10,12-14,16,25H,2,9,11,15H2,1H3,(H2,30,31)/t25-/m1/s1
InChIKeySFRYHPRSGAENQW-RUZDIDTESA-N
XLogP5.80
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate (CID 170558744) is ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate is CCOC(=O)Cc1ccc(F)cc1O[C@@H]1CCc2ccc(-c3cccc4c(N)nccc34)cc21.
What is the InChIKey of ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate?
The InChIKey is SFRYHPRSGAENQW-RUZDIDTESA-N. The full InChI is InChI=1S/C28H25FN2O3/c1-2-33-27(32)15-19-8-10-20(29)16-26(19)34-25-11-9-17-6-7-18(14-24(17)25)21-4-3-5-23-22(21)12-13-31-28(23)30/h3-8,10,12-14,16,25H,2,9,11,15H2,1H3,(H2,30,31)/t25-/m1/s1.
What are the key properties of ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate?
ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate has a molecular weight of 456.52 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate is sourced from PubChem (CID 170558744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).