3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

C23H31FN2O2 — CID 45231235

IUPAC3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(Cc2ccc(F)cc2)CCCC1(O)CNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H31FN2O2/c24-20-4-2-15(3-5-20)13-26-7-1-6-23(28,22(26)27)14-25-21-18-9-16-8-17(11-18)12-19(21)10-16/h2-5,16-19,21,25,28H,1,6-14H2
InChIKeyBMCLGPBMRHDXGD-UHFFFAOYSA-N
MW386.51 g/mol
LogP3.09
Rot. Bonds5

About 3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 45231235) has the molecular formula C23H31FN2O2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID45231235
Molecular FormulaC23H31FN2O2
Molecular Weight386.51 g/mol
Exact Mass386.24
IUPAC Name3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(Cc2ccc(F)cc2)CCCC1(O)CNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H31FN2O2/c24-20-4-2-15(3-5-20)13-26-7-1-6-23(28,22(26)27)14-25-21-18-9-16-8-17(11-18)12-19(21)10-16/h2-5,16-19,21,25,28H,1,6-14H2
InChIKeyBMCLGPBMRHDXGD-UHFFFAOYSA-N
XLogP3.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(cyclobutylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 26396288
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(2-methylpropylamino)methyl]piperidin-2-one
CID 25366923
(3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 25378903
1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]piperidin-2-one
CID 45204911
3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 56756727
3-[(cyclohexylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56743137
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]piperidin-2-one
CID 25284684
1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)methyl]piperidin-2-one
CID 56757392
(3R)-3-hydroxy-3-[(propan-2-ylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 42595055
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one
CID 95227354
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one
CID 95201048
(3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 42508110

Frequently Asked Questions

What is the IUPAC name of 3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one (CID 45231235) is 3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one is O=C1N(Cc2ccc(F)cc2)CCCC1(O)CNC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is BMCLGPBMRHDXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2/c24-20-4-2-15(3-5-20)13-26-7-1-6-23(28,22(26)27)14-25-21-18-9-16-8-17(11-18)12-19(21)10-16/h2-5,16-19,21,25,28H,1,6-14H2.
What are the key properties of 3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 386.51 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-adamantylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 45231235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).