3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione

C17H13F2N3O2 — CID 166085882

IUPAC3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2c(c(=O)n1-c1cncc3cccc(F)c13)CC(CF)C2
InChIInChI=1S/C17H13F2N3O2/c18-6-9-4-11-13(5-9)21-17(24)22(16(11)23)14-8-20-7-10-2-1-3-12(19)15(10)14/h1-3,7-9H,4-6H2,(H,21,24)
InChIKeyMMOQIRSCZYTFOR-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.90
Rot. Bonds2

About 3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione

3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione (PubChem CID 166085882) has the molecular formula C17H13F2N3O2 and a molecular weight of 329.31 g/mol. Its IUPAC name is 3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
PubChem CID166085882
Molecular FormulaC17H13F2N3O2
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2c(c(=O)n1-c1cncc3cccc(F)c13)CC(CF)C2
InChIInChI=1S/C17H13F2N3O2/c18-6-9-4-11-13(5-9)21-17(24)22(16(11)23)14-8-20-7-10-2-1-3-12(19)15(10)14/h1-3,7-9H,4-6H2,(H,21,24)
InChIKeyMMOQIRSCZYTFOR-UHFFFAOYSA-N
XLogP1.90
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
The IUPAC name of 3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione (CID 166085882) is 3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is O=c1[nH]c2c(c(=O)n1-c1cncc3cccc(F)c13)CC(CF)C2.
What is the InChIKey of 3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
The InChIKey is MMOQIRSCZYTFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O2/c18-6-9-4-11-13(5-9)21-17(24)22(16(11)23)14-8-20-7-10-2-1-3-12(19)15(10)14/h1-3,7-9H,4-6H2,(H,21,24).
What are the key properties of 3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione has a molecular weight of 329.31 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is sourced from PubChem (CID 166085882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).