1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one

C15H22N2O2 — CID 116636366

IUPAC1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1CCCCCC1CO
InChIInChI=1S/C15H22N2O2/c18-12-14-7-2-1-5-11-17(14)15(19)9-8-13-6-3-4-10-16-13/h3-4,6,10,14,18H,1-2,5,7-9,11-12H2
InChIKeyZGZSYUARPVJMAP-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.78
Rot. Bonds4

About 1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one

1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 116636366) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID116636366
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1CCCCCC1CO
InChIInChI=1S/C15H22N2O2/c18-12-14-7-2-1-5-11-17(14)15(19)9-8-13-6-3-4-10-16-13/h3-4,6,10,14,18H,1-2,5,7-9,11-12H2
InChIKeyZGZSYUARPVJMAP-UHFFFAOYSA-N
XLogP1.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81479420
1-[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 96580901
3-amino-N-[[1-(3-pyridin-2-ylpropanoyl)piperidin-2-yl]methyl]propanamide
CID 120578303
(2S)-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 81453761
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid
CID 148828377
3-(2-ethoxyphenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43421333
3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one
CID 45211722
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 74581521
3-(4-chloropyrazol-1-yl)-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one
CID 118773858
3-pyridin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 56821908
[(2R)-1-(pyridin-2-ylmethyl)piperidin-2-yl]methanol
CID 94336697

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one (CID 116636366) is 1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one is O=C(CCc1ccccn1)N1CCCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one?
The InChIKey is ZGZSYUARPVJMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c18-12-14-7-2-1-5-11-17(14)15(19)9-8-13-6-3-4-10-16-13/h3-4,6,10,14,18H,1-2,5,7-9,11-12H2.
What are the key properties of 1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one?
1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 262.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 116636366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).