5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile

C26H16F4N4O3 — CID 56943715

IUPAC5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
SMILESN#Cc1cc(COc2cc3n(c(=O)n2)CCc2cc(F)ccc2-3)ccc1Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C26H16F4N4O3/c27-18-2-4-20-16(10-18)7-8-34-21(20)11-24(33-25(34)35)36-14-15-1-5-22(17(9-15)12-31)37-19-3-6-23(32-13-19)26(28,29)30/h1-6,9-11,13H,7-8,14H2
InChIKeyBOYSIRSFHTWGJM-UHFFFAOYSA-N
MW508.43 g/mol
LogP5.26
Rot. Bonds5

About 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile

5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile (PubChem CID 56943715) has the molecular formula C26H16F4N4O3 and a molecular weight of 508.43 g/mol. Its IUPAC name is 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
PubChem CID56943715
Molecular FormulaC26H16F4N4O3
Molecular Weight508.43 g/mol
Exact Mass508.12
IUPAC Name5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
SMILESN#Cc1cc(COc2cc3n(c(=O)n2)CCc2cc(F)ccc2-3)ccc1Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C26H16F4N4O3/c27-18-2-4-20-16(10-18)7-8-34-21(20)11-24(33-25(34)35)36-14-15-1-5-22(17(9-15)12-31)37-19-3-6-23(32-13-19)26(28,29)30/h1-6,9-11,13H,7-8,14H2
InChIKeyBOYSIRSFHTWGJM-UHFFFAOYSA-N
XLogP5.26
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The IUPAC name of 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile (CID 56943715) is 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile is N#Cc1cc(COc2cc3n(c(=O)n2)CCc2cc(F)ccc2-3)ccc1Oc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The InChIKey is BOYSIRSFHTWGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N4O3/c27-18-2-4-20-16(10-18)7-8-34-21(20)11-24(33-25(34)35)36-14-15-1-5-22(17(9-15)12-31)37-19-3-6-23(32-13-19)26(28,29)30/h1-6,9-11,13H,7-8,14H2.
What are the key properties of 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile has a molecular weight of 508.43 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 56943715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).