(2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone

C12H22N2O2 — CID 81141316

IUPAC(2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone
SMILESCC1CN(C(=O)[C@H]2CCCNC2)CCCO1
InChIInChI=1S/C12H22N2O2/c1-10-9-14(6-3-7-16-10)12(15)11-4-2-5-13-8-11/h10-11,13H,2-9H2,1H3/t10?,11-/m0/s1
InChIKeyLRKWELWEAXNFHY-DTIOYNMSSA-N
MW226.32 g/mol
LogP0.62
Rot. Bonds1

About (2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone

(2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone (PubChem CID 81141316) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone
PubChem CID81141316
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone
SMILESCC1CN(C(=O)[C@H]2CCCNC2)CCCO1
InChIInChI=1S/C12H22N2O2/c1-10-9-14(6-3-7-16-10)12(15)11-4-2-5-13-8-11/h10-11,13H,2-9H2,1H3/t10?,11-/m0/s1
InChIKeyLRKWELWEAXNFHY-DTIOYNMSSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-[(3S)-piperidin-3-yl]methanone
CID 81123196
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-piperidin-3-ylmethanone
CID 103840886
(2-ethyl-6-methylmorpholin-4-yl)-piperidin-3-ylmethanone
CID 119304830
azepan-1-yl-[(3S)-piperidin-3-yl]methanone
CID 7169846
azocan-1-yl(piperidin-3-yl)methanone
CID 43211901
1,4-oxazepan-4-yl-[(3S)-piperidin-3-yl]methanone
CID 81141474
[(3S)-3-hydroxypiperidin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 93086400
2-[4-[(3R)-piperidine-3-carbonyl]morpholin-2-yl]acetic acid
CID 81134829
(2,5-dimethylmorpholin-4-yl)-piperidin-3-ylmethanone;hydrochloride
CID 119292459
1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione
CID 55141735
acetaldehyde;methane;[(3S)-piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydroiodide
CID 142545183
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(3R)-piperidin-3-yl]methanone
CID 81141639

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone?
The IUPAC name of (2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone (CID 81141316) is (2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone.
What is the SMILES notation for (2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone?
The canonical SMILES for (2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone is CC1CN(C(=O)[C@H]2CCCNC2)CCCO1.
What is the InChIKey of (2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone?
The InChIKey is LRKWELWEAXNFHY-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-10-9-14(6-3-7-16-10)12(15)11-4-2-5-13-8-11/h10-11,13H,2-9H2,1H3/t10?,11-/m0/s1.
What are the key properties of (2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone?
(2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone has a molecular weight of 226.32 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone is sourced from PubChem (CID 81141316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).