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

C25H23FN4O3 — CID 121435297

IUPAC3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1cccc(-c2cccc(F)c2)c1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIInChI=1S/C25H23FN4O3/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/h1-8,11,14-15,17,33H,9-10,12-13,16H2
InChIKeyLOKKUDVQCWLYJK-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.97
Rot. Bonds4

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

3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 121435297) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID121435297
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1cccc(-c2cccc(F)c2)c1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIInChI=1S/C25H23FN4O3/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/h1-8,11,14-15,17,33H,9-10,12-13,16H2
InChIKeyLOKKUDVQCWLYJK-UHFFFAOYSA-N
XLogP2.97
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)-N,7-dimethyl-8-oxo-1,7-naphthyridine-6-carboxamide
CID 11743365
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-[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 145962161
(1-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrrol-2-yl)(phenyl)methanone
CID 3245198
2-[1-(4-Benzylpiperazin-1-yl)-1-oxopropan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 22514539
7-(4-fluorophenyl)-2-(4-(piperidin-1-ylmethyl)phenethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 44417953
Racemic-(3-(4-(aminomethyl)pyridin-2-yl)phenyl)(3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl)methanone hydrochloride
CID 122516178
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-((1-(3'-fluoro-[1,1'-biphenyl]-3-carbonyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489914
N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-(3-hydroxypropyl)-4-methylbenzamide
CID 44414850
3-[[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435228
3-[[1-[3-(4-Chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435229

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 121435297) is 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[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]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[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]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is LOKKUDVQCWLYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/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/h1-8,11,14-15,17,33H,9-10,12-13,16H2.
What are the key properties of 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 446.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(3-fluorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 121435297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).