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

C21H19FN2O5 — CID 2149568

IUPACmethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12
InChIInChI=1S/C21H19FN2O5/c1-28-20(26)13-29-18-4-2-3-17-16(18)9-10-24(21(17)27)12-19(25)23-11-14-5-7-15(22)8-6-14/h2-10H,11-13H2,1H3,(H,23,25)
InChIKeyJISCYQWWSXPVCV-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.01
Rot. Bonds7

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

methyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate (PubChem CID 2149568) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is methyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
PubChem CID2149568
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Namemethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12
InChIInChI=1S/C21H19FN2O5/c1-28-20(26)13-29-18-4-2-3-17-16(18)9-10-24(21(17)27)12-19(25)23-11-14-5-7-15(22)8-6-14/h2-10H,11-13H2,1H3,(H,23,25)
InChIKeyJISCYQWWSXPVCV-UHFFFAOYSA-N
XLogP2.01
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4131581
5-(2-oxo-2-phenylethoxy)isoquinolin-1(2H)-one
CID 25015515
Ethyl 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4289057
Ethyl 2-{[1-oxo-2-({[4-(trifluoromethoxy)phenyl]carbamoyl}methyl)-1,2-dihydroisoquinolin-5-yl]oxy}propanoate
CID 4329551
Ethyl 2-{[2-({[(4-fluorophenyl)methyl]carbamoyl}methyl)-1-oxo-1,2-dihydroisoquinolin-5-yl]oxy}propanoate
CID 3399068
Ethyl 2-[(2-{[(4-ethoxyphenyl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
CID 4158022
Ethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4170858
Ethyl 2-[(1-oxo-2-{[(2-phenylethyl)carbamoyl]methyl}-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
CID 4396058
Ethyl 2-[(2-{[(4-ethylphenyl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
CID 4419408
Ethyl 2-[(2-{[(4-butylphenyl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
CID 4461168
Ethyl 2-[(2-{[(4-nitrophenyl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
CID 4573847
Ethyl 2-[(2-{[(4-methylphenyl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
CID 4597675

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The IUPAC name of methyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate (CID 2149568) is methyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate is COC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12.
What is the InChIKey of methyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The InChIKey is JISCYQWWSXPVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-28-20(26)13-29-18-4-2-3-17-16(18)9-10-24(21(17)27)12-19(25)23-11-14-5-7-15(22)8-6-14/h2-10H,11-13H2,1H3,(H,23,25).
What are the key properties of methyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
methyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate has a molecular weight of 398.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate is sourced from PubChem (CID 2149568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).