ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate

C28H25FN2O3 — CID 170558899

About ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate

ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate (PubChem CID 170558899) 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-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate
• PubChem CID: 170558899
• Molecular Formula: C28H25FN2O3
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.18
• IUPAC Name: ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(F)cc1O[C@@H]1CCc2ccc(-c3ccc4ccnc(N)c4c3)cc21
• InChI: InChI=1S/C28H25FN2O3/c1-2-33-27(32)15-21-7-9-22(29)16-26(21)34-25-10-8-17-3-5-19(13-23(17)25)20-6-4-18-11-12-31-28(30)24(18)14-20/h3-7,9,11-14,16,25H,2,8,10,15H2,1H3,(H2,30,31)/t25-/m1/s1
• InChIKey: MFWXRZWCLOINAG-RUZDIDTESA-N
• XLogP: 5.80
• TPSA: 74.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate?

The IUPAC name of ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate (CID 170558899) is ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-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-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate is CCOC(=O)Cc1ccc(F)cc1O[C@@H]1CCc2ccc(-c3ccc4ccnc(N)c4c3)cc21.

What is the InChIKey of ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate?

The InChIKey is MFWXRZWCLOINAG-RUZDIDTESA-N. The full InChI is InChI=1S/C28H25FN2O3/c1-2-33-27(32)15-21-7-9-22(29)16-26(21)34-25-10-8-17-3-5-19(13-23(17)25)20-6-4-18-11-12-31-28(30)24(18)14-20/h3-7,9,11-14,16,25H,2,8,10,15H2,1H3,(H2,30,31)/t25-/m1/s1.

What are the key properties of ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate?

ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-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-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate is sourced from PubChem (CID 170558899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).