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

C23H23FN2O5 — CID 3399068

IUPACethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12
InChIInChI=1S/C23H23FN2O5/c1-3-30-23(29)15(2)31-20-6-4-5-19-18(20)11-12-26(22(19)28)14-21(27)25-13-16-7-9-17(24)10-8-16/h4-12,15H,3,13-14H2,1-2H3,(H,25,27)
InChIKeyBGAAFMPMYBBQHT-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.79
Rot. Bonds8

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

ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (PubChem CID 3399068) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
PubChem CID3399068
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Nameethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12
InChIInChI=1S/C23H23FN2O5/c1-3-30-23(29)15(2)31-20-6-4-5-19-18(20)11-12-26(22(19)28)14-21(27)25-13-16-7-9-17(24)10-8-16/h4-12,15H,3,13-14H2,1-2H3,(H,25,27)
InChIKeyBGAAFMPMYBBQHT-UHFFFAOYSA-N
XLogP2.79
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.79
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-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
Ethyl 2-({2-[(benzylcarbamoyl)methyl]-1-oxo-1,2-dihydroisoquinolin-5-yl}oxy)propanoate
CID 5079010

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The IUPAC name of ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (CID 3399068) is ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is CCOC(=O)C(C)Oc1cccc2c(=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]oxypropanoate?
The InChIKey is BGAAFMPMYBBQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-3-30-23(29)15(2)31-20-6-4-5-19-18(20)11-12-26(22(19)28)14-21(27)25-13-16-7-9-17(24)10-8-16/h4-12,15H,3,13-14H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate has a molecular weight of 426.44 g/mol, XLogP of 2.79, 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]oxypropanoate is sourced from PubChem (CID 3399068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).