4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile

C23H25FN4O2 — CID 139526963

IUPAC4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(CN2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)cc1F
InChIInChI=1S/C23H25FN4O2/c24-22-11-17(5-6-19(22)12-25)13-27-9-10-28(23(27)30)16-21(29)15-26-8-7-18-3-1-2-4-20(18)14-26/h1-6,11,21,29H,7-10,13-16H2
InChIKeyQJZXCGJUXSTPHX-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.35
Rot. Bonds6

About 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile

4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 139526963) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID139526963
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(CN2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)cc1F
InChIInChI=1S/C23H25FN4O2/c24-22-11-17(5-6-19(22)12-25)13-27-9-10-28(23(27)30)16-21(29)15-26-8-7-18-3-1-2-4-20(18)14-26/h1-6,11,21,29H,7-10,13-16H2
InChIKeyQJZXCGJUXSTPHX-UHFFFAOYSA-N
XLogP2.35
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

US11365205, Example 81
CID 139511485
US11365205, Example 100
CID 139513054
US11365205, Example 15
CID 139513118
US11365205, Example 82
CID 139513131
US11365205, Example 80
CID 139513171
US11365205, Example 16
CID 139526830
US11365205, Example 5
CID 139526838
US11365205, Example 37
CID 139526986
US11365205, Example 2
CID 139526990
US11365205, Example 24
CID 139526992
US11365205, Example 18
CID 139527009
US11365205, Example 20
CID 139527011

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile (CID 139526963) is 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile is N#Cc1ccc(CN2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)cc1F.
What is the InChIKey of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is QJZXCGJUXSTPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c24-22-11-17(5-6-19(22)12-25)13-27-9-10-28(23(27)30)16-21(29)15-26-8-7-18-3-1-2-4-20(18)14-26/h1-6,11,21,29H,7-10,13-16H2.
What are the key properties of 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile?
4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 408.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 139526963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).