3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C25H25FN4O3 — CID 169489914

IUPAC3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1cccc(-c2cccc(F)c2)c1)N1CCC(O)(CN2CNn3cccc3C2=O)CC1
InChIInChI=1S/C25H25FN4O3/c26-21-7-2-5-19(15-21)18-4-1-6-20(14-18)23(31)28-12-9-25(33,10-13-28)16-29-17-27-30-11-3-8-22(30)24(29)32/h1-8,11,14-15,27,33H,9-10,12-13,16-17H2
InChIKeyAZYARZHRYVUXTF-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.92
Rot. Bonds4

About 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 169489914) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID169489914
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1cccc(-c2cccc(F)c2)c1)N1CCC(O)(CN2CNn3cccc3C2=O)CC1
InChIInChI=1S/C25H25FN4O3/c26-21-7-2-5-19(15-21)18-4-1-6-20(14-18)23(31)28-12-9-25(33,10-13-28)16-29-17-27-30-11-3-8-22(30)24(29)32/h1-8,11,14-15,27,33H,9-10,12-13,16-17H2
InChIKeyAZYARZHRYVUXTF-UHFFFAOYSA-N
XLogP2.92
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435237
3-((1-(2'-fluoro-[1,1'-biphenyl]-3-carbonyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489913
3-((4-hydroxy-1-(4-((5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)benzoyl)piperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489951
3-[[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435228
3-[[1-(4-Benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435270
4-[3-[4-Hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide
CID 121435273
3-[[4-Hydroxy-1-(3-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435281
3-[[4-Hydroxy-1-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435282
3-[[1-[3-(3-Fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435297
3-[[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435307
3-[[4-Hydroxy-1-[3-(2-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435324
3-[[4-Hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435328

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 169489914) is 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is O=C(c1cccc(-c2cccc(F)c2)c1)N1CCC(O)(CN2CNn3cccc3C2=O)CC1.
What is the InChIKey of 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is AZYARZHRYVUXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c26-21-7-2-5-19(15-21)18-4-1-6-20(14-18)23(31)28-12-9-25(33,10-13-28)16-29-17-27-30-11-3-8-22(30)24(29)32/h1-8,11,14-15,27,33H,9-10,12-13,16-17H2.
What are the key properties of 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 448.50 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 169489914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).