1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one

C18H23FN4O3 — CID 56748178

IUPAC1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCCC(O)(CNCc3ncc[nH]3)C2=O)c1
InChIInChI=1S/C18H23FN4O3/c1-26-14-3-4-15(19)13(9-14)11-23-8-2-5-18(25,17(23)24)12-20-10-16-21-6-7-22-16/h3-4,6-7,9,20,25H,2,5,8,10-12H2,1H3,(H,21,22)
InChIKeyLGDGLIODWIOGEN-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.20
Rot. Bonds7

About 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one

1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one (PubChem CID 56748178) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one
PubChem CID56748178
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Name1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCCC(O)(CNCc3ncc[nH]3)C2=O)c1
InChIInChI=1S/C18H23FN4O3/c1-26-14-3-4-15(19)13(9-14)11-23-8-2-5-18(25,17(23)24)12-20-10-16-21-6-7-22-16/h3-4,6-7,9,20,25H,2,5,8,10-12H2,1H3,(H,21,22)
InChIKeyLGDGLIODWIOGEN-UHFFFAOYSA-N
XLogP1.20
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one?
The IUPAC name of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one (CID 56748178) is 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one.
What is the SMILES notation for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one?
The canonical SMILES for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one is COc1ccc(F)c(CN2CCCC(O)(CNCc3ncc[nH]3)C2=O)c1.
What is the InChIKey of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one?
The InChIKey is LGDGLIODWIOGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-26-14-3-4-15(19)13(9-14)11-23-8-2-5-18(25,17(23)24)12-20-10-16-21-6-7-22-16/h3-4,6-7,9,20,25H,2,5,8,10-12H2,1H3,(H,21,22).
What are the key properties of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one?
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one has a molecular weight of 362.41 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one is sourced from PubChem (CID 56748178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).