ethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate

C23H26FNO3 — CID 129194774

IUPACethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2c(c(C)c1CC)CN(c1cccc(F)c1)C(=O)C2
InChIInChI=1S/C23H26FNO3/c1-5-18-14(3)21-13-25(17-9-7-8-16(24)10-17)22(26)11-19(21)15(4)20(18)12-23(27)28-6-2/h7-10H,5-6,11-13H2,1-4H3
InChIKeyTXLNDKDSKLHBNA-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.20
Rot. Bonds5

About ethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate

ethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate (PubChem CID 129194774) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is ethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
PubChem CID129194774
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Nameethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2c(c(C)c1CC)CN(c1cccc(F)c1)C(=O)C2
InChIInChI=1S/C23H26FNO3/c1-5-18-14(3)21-13-25(17-9-7-8-16(24)10-17)22(26)11-19(21)15(4)20(18)12-23(27)28-6-2/h7-10H,5-6,11-13H2,1-4H3
InChIKeyTXLNDKDSKLHBNA-UHFFFAOYSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The IUPAC name of ethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate (CID 129194774) is ethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The canonical SMILES for ethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate is CCOC(=O)Cc1c(C)c2c(c(C)c1CC)CN(c1cccc(F)c1)C(=O)C2.
What is the InChIKey of ethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The InChIKey is TXLNDKDSKLHBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-5-18-14(3)21-13-25(17-9-7-8-16(24)10-17)22(26)11-19(21)15(4)20(18)12-23(27)28-6-2/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of ethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
ethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate has a molecular weight of 383.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate is sourced from PubChem (CID 129194774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).