(2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one

C17H21N3O3 — CID 40844528

IUPAC(2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one
SMILESC[C@@H](Oc1ccc(-c2nnco2)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C17H21N3O3/c1-13(17(21)20-10-4-2-3-5-11-20)23-15-8-6-14(7-9-15)16-19-18-12-22-16/h6-9,12-13H,2-5,10-11H2,1H3/t13-/m1/s1
InChIKeyULGFMIUCBBTZOT-CYBMUJFWSA-N
MW315.37 g/mol
LogP2.91
Rot. Bonds4

About (2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one

(2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one (PubChem CID 40844528) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one
PubChem CID40844528
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one
SMILESC[C@@H](Oc1ccc(-c2nnco2)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C17H21N3O3/c1-13(17(21)20-10-4-2-3-5-11-20)23-15-8-6-14(7-9-15)16-19-18-12-22-16/h6-9,12-13H,2-5,10-11H2,1H3/t13-/m1/s1
InChIKeyULGFMIUCBBTZOT-CYBMUJFWSA-N
XLogP2.91
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999432
(2R)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 7908205
(2S)-N-cyclohexyl-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 40693368
N-cyclohexyl-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 17409257
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
(2S)-N-cyclopropyl-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 8528191
azepan-1-yl-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 8869673
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
(2R)-1-(4-methylphenyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one
CID 8528170
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
(2R)-1-[4-(difluoromethoxy)phenyl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one
CID 8528155

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one?
The IUPAC name of (2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one (CID 40844528) is (2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one?
The canonical SMILES for (2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one is C[C@@H](Oc1ccc(-c2nnco2)cc1)C(=O)N1CCCCCC1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one?
The InChIKey is ULGFMIUCBBTZOT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-13(17(21)20-10-4-2-3-5-11-20)23-15-8-6-14(7-9-15)16-19-18-12-22-16/h6-9,12-13H,2-5,10-11H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one?
(2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one has a molecular weight of 315.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one is sourced from PubChem (CID 40844528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).