(4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol

C11H19N3O2 — CID 164633158

IUPAC(4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol
SMILESCCc1nc(CN2CCC[C@H](O)CC2)no1
InChIInChI=1S/C11H19N3O2/c1-2-11-12-10(13-16-11)8-14-6-3-4-9(15)5-7-14/h9,15H,2-8H2,1H3/t9-/m0/s1
InChIKeyDMKWSZPUDJYUCN-VIFPVBQESA-N
MW225.29 g/mol
LogP0.98
Rot. Bonds3

About (4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol

(4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol (PubChem CID 164633158) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is (4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol.

Molecular Properties

Compound Name(4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol
PubChem CID164633158
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name(4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol
SMILESCCc1nc(CN2CCC[C@H](O)CC2)no1
InChIInChI=1S/C11H19N3O2/c1-2-11-12-10(13-16-11)8-14-6-3-4-9(15)5-7-14/h9,15H,2-8H2,1H3/t9-/m0/s1
InChIKeyDMKWSZPUDJYUCN-VIFPVBQESA-N
XLogP0.98
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol?
The IUPAC name of (4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol (CID 164633158) is (4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol.
What is the SMILES notation for (4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol?
The canonical SMILES for (4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol is CCc1nc(CN2CCC[C@H](O)CC2)no1.
What is the InChIKey of (4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol?
The InChIKey is DMKWSZPUDJYUCN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N3O2/c1-2-11-12-10(13-16-11)8-14-6-3-4-9(15)5-7-14/h9,15H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of (4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol?
(4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol has a molecular weight of 225.29 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol is sourced from PubChem (CID 164633158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).