3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

C19H28FN3O3 — CID 56753254

IUPAC3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCOc1ccc(F)c(CN2CCCC(O)(CN3CCCNCC3)C2=O)c1
InChIInChI=1S/C19H28FN3O3/c1-26-16-4-5-17(20)15(12-16)13-23-10-2-6-19(25,18(23)24)14-22-9-3-7-21-8-11-22/h4-5,12,21,25H,2-3,6-11,13-14H2,1H3
InChIKeyORRMALYBBOPPJD-UHFFFAOYSA-N
MW365.45 g/mol
LogP0.98
Rot. Bonds5

About 3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 56753254) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID56753254
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Name3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCOc1ccc(F)c(CN2CCCC(O)(CN3CCCNCC3)C2=O)c1
InChIInChI=1S/C19H28FN3O3/c1-26-16-4-5-17(20)15(12-16)13-23-10-2-6-19(25,18(23)24)14-22-9-3-7-21-8-11-22/h4-5,12,21,25H,2-3,6-11,13-14H2,1H3
InChIKeyORRMALYBBOPPJD-UHFFFAOYSA-N
XLogP0.98
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
CID 95219686
(3R)-3-[(3,3-difluoropiperidin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95204042
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one
CID 56754466
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]piperidin-2-one;dihydrochloride
CID 154887095
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one
CID 56708991
3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 56748993
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
CID 56706258
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
CID 95213366
1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one
CID 56710713
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one
CID 95230587
(3R)-3-[(cyclobutylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 26398177
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[[1-(hydroxymethyl)cyclobutyl]methylamino]methyl]piperidin-2-one
CID 56752510

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one (CID 56753254) is 3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one is COc1ccc(F)c(CN2CCCC(O)(CN3CCCNCC3)C2=O)c1.
What is the InChIKey of 3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is ORRMALYBBOPPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-26-16-4-5-17(20)15(12-16)13-23-10-2-6-19(25,18(23)24)14-22-9-3-7-21-8-11-22/h4-5,12,21,25H,2-3,6-11,13-14H2,1H3.
What are the key properties of 3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 365.45 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 56753254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).