11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one

C23H22F4N4O3 — CID 118685957

IUPAC11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one
SMILESO=c1nc(OCc2ccc(Oc3ccnc(C(F)(F)F)c3)c(F)c2)cc2n1CCCCCCN2
InChIInChI=1S/C23H22F4N4O3/c24-17-11-15(5-6-18(17)34-16-7-9-28-19(12-16)23(25,26)27)14-33-21-13-20-29-8-3-1-2-4-10-31(20)22(32)30-21/h5-7,9,11-13,29H,1-4,8,10,14H2
InChIKeyGXZOKXBWUHWVGZ-UHFFFAOYSA-N
MW478.45 g/mol
LogP5.15
Rot. Bonds5

About 11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one

11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one (PubChem CID 118685957) has the molecular formula C23H22F4N4O3 and a molecular weight of 478.45 g/mol. Its IUPAC name is 11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one.

Molecular Properties

Compound Name11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one
PubChem CID118685957
Molecular FormulaC23H22F4N4O3
Molecular Weight478.45 g/mol
Exact Mass478.16
IUPAC Name11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one
SMILESO=c1nc(OCc2ccc(Oc3ccnc(C(F)(F)F)c3)c(F)c2)cc2n1CCCCCCN2
InChIInChI=1S/C23H22F4N4O3/c24-17-11-15(5-6-18(17)34-16-7-9-28-19(12-16)23(25,26)27)14-33-21-13-20-29-8-3-1-2-4-10-31(20)22(32)30-21/h5-7,9,11-13,29H,1-4,8,10,14H2
InChIKeyGXZOKXBWUHWVGZ-UHFFFAOYSA-N
XLogP5.15
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one with MolForge

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Related Compounds

(2S)-7-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2-methyl-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 86728413
7-[[3-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 71243771
6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one
CID 156704492
2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile
CID 90247655
2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 90247137
3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one
CID 174050315
8-[[4-(3,5-difluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 71236587
7-[[3-fluoro-4-(4-fluorophenoxy)phenyl]methoxy]-1-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 71240969
(9S)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one
CID 176747844
8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 71236617
(9R,12S)-4-[2-[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 167344031
(9R)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686246

Frequently Asked Questions

What is the IUPAC name of 11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one?
The IUPAC name of 11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one (CID 118685957) is 11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one.
What is the SMILES notation for 11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one?
The canonical SMILES for 11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one is O=c1nc(OCc2ccc(Oc3ccnc(C(F)(F)F)c3)c(F)c2)cc2n1CCCCCCN2.
What is the InChIKey of 11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one?
The InChIKey is GXZOKXBWUHWVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O3/c24-17-11-15(5-6-18(17)34-16-7-9-28-19(12-16)23(25,26)27)14-33-21-13-20-29-8-3-1-2-4-10-31(20)22(32)30-21/h5-7,9,11-13,29H,1-4,8,10,14H2.
What are the key properties of 11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one?
11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one has a molecular weight of 478.45 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one is sourced from PubChem (CID 118685957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).