2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C25H19F2N3O4 — CID 66827049

IUPAC2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1ccc2c(c1)CCn1c-2cc(OCc2cnc(Oc3ccc(F)cc3)c(F)c2)nc1=O
InChIInChI=1S/C25H19F2N3O4/c1-32-19-6-7-20-16(11-19)8-9-30-22(20)12-23(29-25(30)31)33-14-15-10-21(27)24(28-13-15)34-18-4-2-17(26)3-5-18/h2-7,10-13H,8-9,14H2,1H3
InChIKeyRGVMGIFKVHGFNT-UHFFFAOYSA-N
MW463.44 g/mol
LogP4.52
Rot. Bonds6

About 2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 66827049) has the molecular formula C25H19F2N3O4 and a molecular weight of 463.44 g/mol. Its IUPAC name is 2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID66827049
Molecular FormulaC25H19F2N3O4
Molecular Weight463.44 g/mol
Exact Mass463.13
IUPAC Name2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1ccc2c(c1)CCn1c-2cc(OCc2cnc(Oc3ccc(F)cc3)c(F)c2)nc1=O
InChIInChI=1S/C25H19F2N3O4/c1-32-19-6-7-20-16(11-19)8-9-30-22(20)12-23(29-25(30)31)33-14-15-10-21(27)24(28-13-15)34-18-4-2-17(26)3-5-18/h2-7,10-13H,8-9,14H2,1H3
InChIKeyRGVMGIFKVHGFNT-UHFFFAOYSA-N
XLogP4.52
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 66827049) is 2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1ccc2c(c1)CCn1c-2cc(OCc2cnc(Oc3ccc(F)cc3)c(F)c2)nc1=O.
What is the InChIKey of 2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is RGVMGIFKVHGFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O4/c1-32-19-6-7-20-16(11-19)8-9-30-22(20)12-23(29-25(30)31)33-14-15-10-21(27)24(28-13-15)34-18-4-2-17(26)3-5-18/h2-7,10-13H,8-9,14H2,1H3.
What are the key properties of 2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 463.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 66827049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).