2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C16H17FN2O3 — CID 123671583

IUPAC2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCOc1cc2n(c(=O)n1)CCc1cc(OCCF)ccc1-2
InChIInChI=1S/C16H17FN2O3/c1-2-21-15-10-14-13-4-3-12(22-8-6-17)9-11(13)5-7-19(14)16(20)18-15/h3-4,9-10H,2,5-8H2,1H3
InChIKeyQCNXPKWPGOQORG-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.21
Rot. Bonds5

About 2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 123671583) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID123671583
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCOc1cc2n(c(=O)n1)CCc1cc(OCCF)ccc1-2
InChIInChI=1S/C16H17FN2O3/c1-2-21-15-10-14-13-4-3-12(22-8-6-17)9-11(13)5-7-19(14)16(20)18-15/h3-4,9-10H,2,5-8H2,1H3
InChIKeyQCNXPKWPGOQORG-UHFFFAOYSA-N
XLogP2.21
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 123671583) is 2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CCOc1cc2n(c(=O)n1)CCc1cc(OCCF)ccc1-2.
What is the InChIKey of 2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is QCNXPKWPGOQORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-2-21-15-10-14-13-4-3-12(22-8-6-17)9-11(13)5-7-19(14)16(20)18-15/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 304.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-9-(2-fluoroethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 123671583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).