molecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone

C13H25NO2 — CID 142864289

IUPACmolecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)C1CCCOCC1.[H][H]
InChIInChI=1S/C13H23NO2.H2/c15-13(10-11-3-6-14-7-4-11)12-2-1-8-16-9-5-12;/h11-12,14H,1-10H2;1H
InChIKeyZHVYHSOBVVIHLM-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.01
Rot. Bonds3

About molecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone

molecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone (PubChem CID 142864289) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is molecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone.

Molecular Properties

Compound Namemolecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone
PubChem CID142864289
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemolecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)C1CCCOCC1.[H][H]
InChIInChI=1S/C13H23NO2.H2/c15-13(10-11-3-6-14-7-4-11)12-2-1-8-16-9-5-12;/h11-12,14H,1-10H2;1H
InChIKeyZHVYHSOBVVIHLM-UHFFFAOYSA-N
XLogP2.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Oxolan-3-yl)-1-piperidin-4-ylbutan-1-one
CID 68853577
3-(Oxolan-3-yl)-1-piperidin-4-ylpropan-1-one
CID 68853885
4-(Oxan-4-yl)-1-piperidin-4-ylbutan-1-one
CID 91271403
Oxan-4-yl(piperidin-3-yl)methanone
CID 83686147
2,3,4a,5,6,8,9,9a-octahydro-1H-oxepino[4,5-b]pyridin-4-one
CID 83914479
1-(Oxan-4-yl)-2-piperidin-4-ylethanone
CID 84122341
1-(Oxan-4-yl)-3-piperidin-4-ylpropan-1-one
CID 84133551
1-(Oxan-3-yl)-2-piperidin-4-ylethanone
CID 107138326
1-(Oxan-3-yl)-3-piperidin-3-ylpropan-1-one
CID 107138335
1-(Oxan-3-yl)-3-piperidin-4-ylpropan-1-one
CID 107138339
1-(Oxan-3-yl)-3-pyrrolidin-3-ylpropan-1-one
CID 107138484
10-Oxa-2-azaspiro[5.6]dodecan-5-one
CID 112489098

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone?
The IUPAC name of molecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone (CID 142864289) is molecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone.
What is the SMILES notation for molecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone?
The canonical SMILES for molecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone is O=C(CC1CCNCC1)C1CCCOCC1.[H][H].
What is the InChIKey of molecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone?
The InChIKey is ZHVYHSOBVVIHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2.H2/c15-13(10-11-3-6-14-7-4-11)12-2-1-8-16-9-5-12;/h11-12,14H,1-10H2;1H.
What are the key properties of molecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone?
molecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone has a molecular weight of 227.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone is sourced from PubChem (CID 142864289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).