ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate

C24H27FN2O3 — CID 142784107

IUPACethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1
InChIInChI=1S/C24H27FN2O3/c1-2-30-24(29)19-6-7-20(22(25)16-19)17-5-8-21-18(15-17)9-12-27(23(21)28)14-13-26-10-3-4-11-26/h5-8,15-16H,2-4,9-14H2,1H3
InChIKeyGMRFIEGCUBXFED-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.76
Rot. Bonds6

About ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate

ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate (PubChem CID 142784107) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate
PubChem CID142784107
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Nameethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1
InChIInChI=1S/C24H27FN2O3/c1-2-30-24(29)19-6-7-20(22(25)16-19)17-5-8-21-18(15-17)9-12-27(23(21)28)14-13-26-10-3-4-11-26/h5-8,15-16H,2-4,9-14H2,1H3
InChIKeyGMRFIEGCUBXFED-UHFFFAOYSA-N
XLogP3.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate?
The IUPAC name of ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate (CID 142784107) is ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate.
What is the SMILES notation for ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate?
The canonical SMILES for ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate is CCOC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1.
What is the InChIKey of ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate?
The InChIKey is GMRFIEGCUBXFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-2-30-24(29)19-6-7-20(22(25)16-19)17-5-8-21-18(15-17)9-12-27(23(21)28)14-13-26-10-3-4-11-26/h5-8,15-16H,2-4,9-14H2,1H3.
What are the key properties of ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate?
ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate has a molecular weight of 410.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate is sourced from PubChem (CID 142784107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).