ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate

C22H21FN2O5 — CID 2149417

IUPACethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12
InChIInChI=1S/C22H21FN2O5/c1-2-29-21(27)14-30-19-5-3-4-18-17(19)10-11-25(22(18)28)13-20(26)24-12-15-6-8-16(23)9-7-15/h3-11H,2,12-14H2,1H3,(H,24,26)
InChIKeyBPOGOQXHEUCRFB-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.40
Rot. Bonds8

About ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate

ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate (PubChem CID 2149417) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
PubChem CID2149417
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Nameethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12
InChIInChI=1S/C22H21FN2O5/c1-2-29-21(27)14-30-19-5-3-4-18-17(19)10-11-25(22(18)28)13-20(26)24-12-15-6-8-16(23)9-7-15/h3-11H,2,12-14H2,1H3,(H,24,26)
InChIKeyBPOGOQXHEUCRFB-UHFFFAOYSA-N
XLogP2.40
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate with MolForge

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Related Compounds

ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149387
ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149405
ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149376
ethyl 2-[[2-(2-methyl-1-oxoisoquinolin-5-yl)oxyacetyl]amino]acetate
CID 43985195
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 2608364
N-methyl-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
CID 7293222
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-methylacetamide
CID 7293155
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
CID 7293213
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
CID 60637699
methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate
CID 5215489
2-(2,3-dioxo-4-phenylpyrazin-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 95921594
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide
CID 18575801

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate (CID 2149417) is ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate is CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12.
What is the InChIKey of ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The InChIKey is BPOGOQXHEUCRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-2-29-21(27)14-30-19-5-3-4-18-17(19)10-11-25(22(18)28)13-20(26)24-12-15-6-8-16(23)9-7-15/h3-11H,2,12-14H2,1H3,(H,24,26).
What are the key properties of ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate has a molecular weight of 412.42 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate is sourced from PubChem (CID 2149417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).