4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one

C19H24N2O2 — CID 141088427

IUPAC4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one
SMILESO=c1c(O)c(CC2CCCNCC2)ccn1Cc1ccccc1
InChIInChI=1S/C19H24N2O2/c22-18-17(13-15-7-4-10-20-11-8-15)9-12-21(19(18)23)14-16-5-2-1-3-6-16/h1-3,5-6,9,12,15,20,22H,4,7-8,10-11,13-14H2
InChIKeyPDCCEBIXYKPJJZ-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.53
Rot. Bonds4

About 4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one

4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one (PubChem CID 141088427) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one.

Molecular Properties

Compound Name4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one
PubChem CID141088427
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one
SMILESO=c1c(O)c(CC2CCCNCC2)ccn1Cc1ccccc1
InChIInChI=1S/C19H24N2O2/c22-18-17(13-15-7-4-10-20-11-8-15)9-12-21(19(18)23)14-16-5-2-1-3-6-16/h1-3,5-6,9,12,15,20,22H,4,7-8,10-11,13-14H2
InChIKeyPDCCEBIXYKPJJZ-UHFFFAOYSA-N
XLogP2.53
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-1-benzyl-3-hydroxypyridin-2-one
CID 58252389
1-benzyl-3-hydroxy-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyridin-2-one
CID 162561019
4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one
CID 69374204
2-phenylmethoxy-6-(piperidin-4-ylmethyl)phenol
CID 117479063
3-(azepan-4-ylmethyl)phenol
CID 83261812
4-(azepan-4-ylmethyl)phenol
CID 83261604
1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one
CID 158247529
[1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate
CID 159034296
2-(piperidin-3-ylmethyl)benzoic acid
CID 84786861
2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride
CID 24757584
4-(phenylsulfanylmethyl)azepane
CID 105478503
2-methoxy-6-(piperidin-4-ylmethyl)phenol
CID 117316216

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one?
The IUPAC name of 4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one (CID 141088427) is 4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one.
What is the SMILES notation for 4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one?
The canonical SMILES for 4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one is O=c1c(O)c(CC2CCCNCC2)ccn1Cc1ccccc1.
What is the InChIKey of 4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one?
The InChIKey is PDCCEBIXYKPJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c22-18-17(13-15-7-4-10-20-11-8-15)9-12-21(19(18)23)14-16-5-2-1-3-6-16/h1-3,5-6,9,12,15,20,22H,4,7-8,10-11,13-14H2.
What are the key properties of 4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one?
4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one has a molecular weight of 312.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-4-ylmethyl)-1-benzyl-3-hydroxypyridin-2-one is sourced from PubChem (CID 141088427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).