4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one

C20H28FN3O4 — CID 45252575

IUPAC4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)N2CCC(CO)CC2)c(F)c1
InChIInChI=1S/C20H28FN3O4/c1-28-16-3-2-15(17(21)10-16)12-24-9-6-22-20(27)18(24)11-19(26)23-7-4-14(13-25)5-8-23/h2-3,10,14,18,25H,4-9,11-13H2,1H3,(H,22,27)
InChIKeyNEWOQPRRWVAOPB-UHFFFAOYSA-N
MW393.46 g/mol
LogP0.76
Rot. Bonds6

About 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one

4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one (PubChem CID 45252575) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
PubChem CID45252575
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)N2CCC(CO)CC2)c(F)c1
InChIInChI=1S/C20H28FN3O4/c1-28-16-3-2-15(17(21)10-16)12-24-9-6-22-20(27)18(24)11-19(26)23-7-4-14(13-25)5-8-23/h2-3,10,14,18,25H,4-9,11-13H2,1H3,(H,22,27)
InChIKeyNEWOQPRRWVAOPB-UHFFFAOYSA-N
XLogP0.76
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one with MolForge

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Related Compounds

(3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 51909890
4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
CID 45172701
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)acetamide
CID 56899622
N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95717662
N-butyl-2-[(2R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 95723294
(3R)-4-[(2-fluorophenyl)methyl]-3-[2-[4-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 42595229
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 45172728
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
CID 45196801
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide
CID 24791559
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
CID 25483707
methyl 1-[2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate
CID 45221729
methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate
CID 25310065

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The IUPAC name of 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one (CID 45252575) is 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The canonical SMILES for 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one is COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCC(CO)CC2)c(F)c1.
What is the InChIKey of 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The InChIKey is NEWOQPRRWVAOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-28-16-3-2-15(17(21)10-16)12-24-9-6-22-20(27)18(24)11-19(26)23-7-4-14(13-25)5-8-23/h2-3,10,14,18,25H,4-9,11-13H2,1H3,(H,22,27).
What are the key properties of 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one has a molecular weight of 393.46 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 45252575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).