ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate

C30H29FN2O3 — CID 170559009

IUPACethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)cc1OC1c2cc(-c3ccc4ccnc(N)c4c3)ccc2CC1(C)C
InChIInChI=1S/C30H29FN2O3/c1-4-35-27(34)15-21-9-10-23(31)16-26(21)36-28-24-13-19(7-8-22(24)17-30(28,2)3)20-6-5-18-11-12-33-29(32)25(18)14-20/h5-14,16,28H,4,15,17H2,1-3H3,(H2,32,33)
InChIKeyARQXCZBJGGBGSZ-UHFFFAOYSA-N
MW484.57 g/mol
LogP6.43
Rot. Bonds6

About ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate

ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate (PubChem CID 170559009) has the molecular formula C30H29FN2O3 and a molecular weight of 484.57 g/mol. Its IUPAC name is ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate
PubChem CID170559009
Molecular FormulaC30H29FN2O3
Molecular Weight484.57 g/mol
Exact Mass484.22
IUPAC Nameethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)cc1OC1c2cc(-c3ccc4ccnc(N)c4c3)ccc2CC1(C)C
InChIInChI=1S/C30H29FN2O3/c1-4-35-27(34)15-21-9-10-23(31)16-26(21)36-28-24-13-19(7-8-22(24)17-30(28,2)3)20-6-5-18-11-12-33-29(32)25(18)14-20/h5-14,16,28H,4,15,17H2,1-3H3,(H2,32,33)
InChIKeyARQXCZBJGGBGSZ-UHFFFAOYSA-N
XLogP6.43
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate (CID 170559009) is ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate is CCOC(=O)Cc1ccc(F)cc1OC1c2cc(-c3ccc4ccnc(N)c4c3)ccc2CC1(C)C.
What is the InChIKey of ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate?
The InChIKey is ARQXCZBJGGBGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O3/c1-4-35-27(34)15-21-9-10-23(31)16-26(21)36-28-24-13-19(7-8-22(24)17-30(28,2)3)20-6-5-18-11-12-33-29(32)25(18)14-20/h5-14,16,28H,4,15,17H2,1-3H3,(H2,32,33).
What are the key properties of ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate?
ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate has a molecular weight of 484.57 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-fluorophenyl]acetate is sourced from PubChem (CID 170559009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).