1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile

C17H15FN4O3 — CID 166249994

IUPAC1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCC(=O)N2CCc3ccc(F)cc3C2)c(=O)[nH]c1=O
InChIInChI=1S/C17H15FN4O3/c18-14-2-1-11-3-5-21(9-12(11)7-14)15(23)4-6-22-10-13(8-19)16(24)20-17(22)25/h1-2,7,10H,3-6,9H2,(H,20,24,25)
InChIKeySWVKPXMFXIGPGQ-UHFFFAOYSA-N
MW342.33 g/mol
LogP0.52
Rot. Bonds3

About 1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 166249994) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID166249994
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Name1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCC(=O)N2CCc3ccc(F)cc3C2)c(=O)[nH]c1=O
InChIInChI=1S/C17H15FN4O3/c18-14-2-1-11-3-5-21(9-12(11)7-14)15(23)4-6-22-10-13(8-19)16(24)20-17(22)25/h1-2,7,10H,3-6,9H2,(H,20,24,25)
InChIKeySWVKPXMFXIGPGQ-UHFFFAOYSA-N
XLogP0.52
TPSA98.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 166249994) is 1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(CCC(=O)N2CCc3ccc(F)cc3C2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is SWVKPXMFXIGPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3/c18-14-2-1-11-3-5-21(9-12(11)7-14)15(23)4-6-22-10-13(8-19)16(24)20-17(22)25/h1-2,7,10H,3-6,9H2,(H,20,24,25).
What are the key properties of 1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 342.33 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 166249994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).