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

C25H17F4N3O3 — CID 56943814

IUPAC2-[[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCc2ccc(Oc3ccc(C(F)(F)F)cn3)c(F)c2)cc2n1CCc1ccccc1-2
InChIInChI=1S/C25H17F4N3O3/c26-19-11-15(5-7-21(19)35-22-8-6-17(13-30-22)25(27,28)29)14-34-23-12-20-18-4-2-1-3-16(18)9-10-32(20)24(33)31-23/h1-8,11-13H,9-10,14H2
InChIKeyOBEOXHPWWHTGTG-UHFFFAOYSA-N
MW483.42 g/mol
LogP5.39
Rot. Bonds5

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

2-[[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 56943814) has the molecular formula C25H17F4N3O3 and a molecular weight of 483.42 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID56943814
Molecular FormulaC25H17F4N3O3
Molecular Weight483.42 g/mol
Exact Mass483.12
IUPAC Name2-[[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCc2ccc(Oc3ccc(C(F)(F)F)cn3)c(F)c2)cc2n1CCc1ccccc1-2
InChIInChI=1S/C25H17F4N3O3/c26-19-11-15(5-7-21(19)35-22-8-6-17(13-30-22)25(27,28)29)14-34-23-12-20-18-4-2-1-3-16(18)9-10-32(20)24(33)31-23/h1-8,11-13H,9-10,14H2
InChIKeyOBEOXHPWWHTGTG-UHFFFAOYSA-N
XLogP5.39
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-[[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 56943814) is 2-[[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCc2ccc(Oc3ccc(C(F)(F)F)cn3)c(F)c2)cc2n1CCc1ccccc1-2.
What is the InChIKey of 2-[[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is OBEOXHPWWHTGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3O3/c26-19-11-15(5-7-21(19)35-22-8-6-17(13-30-22)25(27,28)29)14-34-23-12-20-18-4-2-1-3-16(18)9-10-32(20)24(33)31-23/h1-8,11-13H,9-10,14H2.
What are the key properties of 2-[[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-[[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 483.42 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 56943814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).