[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone

C13H18N2O2 — CID 116636376

IUPAC[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCCCCC1CO
InChIInChI=1S/C13H18N2O2/c16-10-12-4-2-1-3-9-15(12)13(17)11-5-7-14-8-6-11/h5-8,12,16H,1-4,9-10H2
InChIKeyLHHCRVMIBVLLIO-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.46
Rot. Bonds2

About [2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone

[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 116636376) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is [2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
PubChem CID116636376
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCCCCC1CO
InChIInChI=1S/C13H18N2O2/c16-10-12-4-2-1-3-9-15(12)13(17)11-5-7-14-8-6-11/h5-8,12,16H,1-4,9-10H2
InChIKeyLHHCRVMIBVLLIO-UHFFFAOYSA-N
XLogP1.46
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
pyridin-4-yl-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 95111669
[2-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 63249644
[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 116636276
(2-ethylpyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 84514744
[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 116636799
(4-chloro-3-pyridinyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 81225917
[2-(hydroxymethyl)piperidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 43421347
3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788
(3-fluoro-4-pyridinyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 64950702
(3-amino-4-pyridinyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 105069483
1-[1-(pyridine-4-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79541349

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone (CID 116636376) is [2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCCCCC1CO.
What is the InChIKey of [2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is LHHCRVMIBVLLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-10-12-4-2-1-3-9-15(12)13(17)11-5-7-14-8-6-11/h5-8,12,16H,1-4,9-10H2.
What are the key properties of [2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone?
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 234.30 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 116636376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).