(6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane

C17H28N4O — CID 125016311

IUPAC(6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane
SMILESCCN1CCC(N2CCOC[C@@H](Cc3ccncn3)C2)CC1
InChIInChI=1S/C17H28N4O/c1-2-20-7-4-17(5-8-20)21-9-10-22-13-15(12-21)11-16-3-6-18-14-19-16/h3,6,14-15,17H,2,4-5,7-13H2,1H3/t15-/m0/s1
InChIKeyWZPFIMJXJXDOGF-HNNXBMFYSA-N
MW304.44 g/mol
LogP1.45
Rot. Bonds4

About (6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane

(6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane (PubChem CID 125016311) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is (6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane
PubChem CID125016311
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name(6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane
SMILESCCN1CCC(N2CCOC[C@@H](Cc3ccncn3)C2)CC1
InChIInChI=1S/C17H28N4O/c1-2-20-7-4-17(5-8-20)21-9-10-22-13-15(12-21)11-16-3-6-18-14-19-16/h3,6,14-15,17H,2,4-5,7-13H2,1H3/t15-/m0/s1
InChIKeyWZPFIMJXJXDOGF-HNNXBMFYSA-N
XLogP1.45
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane (CID 125016311) is (6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane is CCN1CCC(N2CCOC[C@@H](Cc3ccncn3)C2)CC1.
What is the InChIKey of (6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane?
The InChIKey is WZPFIMJXJXDOGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-2-20-7-4-17(5-8-20)21-9-10-22-13-15(12-21)11-16-3-6-18-14-19-16/h3,6,14-15,17H,2,4-5,7-13H2,1H3/t15-/m0/s1.
What are the key properties of (6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane?
(6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane has a molecular weight of 304.44 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(1-ethylpiperidin-4-yl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 125016311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).