3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide

C24H28FN3O2 — CID 25217299

IUPAC3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1
InChIInChI=1S/C24H28FN3O2/c1-26(2)23(29)19-6-7-20(22(25)16-19)17-5-8-21-18(15-17)9-12-28(24(21)30)14-13-27-10-3-4-11-27/h5-8,15-16H,3-4,9-14H2,1-2H3
InChIKeyLKAIVZUDLWBTPK-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.29
Rot. Bonds5

About 3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide

3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide (PubChem CID 25217299) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
PubChem CID25217299
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1
InChIInChI=1S/C24H28FN3O2/c1-26(2)23(29)19-6-7-20(22(25)16-19)17-5-8-21-18(15-17)9-12-28(24(21)30)14-13-27-10-3-4-11-27/h5-8,15-16H,3-4,9-14H2,1-2H3
InChIKeyLKAIVZUDLWBTPK-UHFFFAOYSA-N
XLogP3.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
The IUPAC name of 3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide (CID 25217299) is 3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide.
What is the SMILES notation for 3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
The canonical SMILES for 3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide is CN(C)C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1.
What is the InChIKey of 3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
The InChIKey is LKAIVZUDLWBTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-26(2)23(29)19-6-7-20(22(25)16-19)17-5-8-21-18(15-17)9-12-28(24(21)30)14-13-27-10-3-4-11-27/h5-8,15-16H,3-4,9-14H2,1-2H3.
What are the key properties of 3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide has a molecular weight of 409.51 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide is sourced from PubChem (CID 25217299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).