(3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol

C15H21N3O4 — CID 166294010

IUPAC(3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol
SMILESCC1(C)C[C@@H](O)[C@@H](O)CN(Cc2nc(-c3ccco3)no2)C1
InChIInChI=1S/C15H21N3O4/c1-15(2)6-10(19)11(20)7-18(9-15)8-13-16-14(17-22-13)12-4-3-5-21-12/h3-5,10-11,19-20H,6-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyHYXQYHIWXQTZEA-MNOVXSKESA-N
MW307.35 g/mol
LogP1.28
Rot. Bonds3

About (3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol

(3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol (PubChem CID 166294010) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol
PubChem CID166294010
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name(3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol
SMILESCC1(C)C[C@@H](O)[C@@H](O)CN(Cc2nc(-c3ccco3)no2)C1
InChIInChI=1S/C15H21N3O4/c1-15(2)6-10(19)11(20)7-18(9-15)8-13-16-14(17-22-13)12-4-3-5-21-12/h3-5,10-11,19-20H,6-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyHYXQYHIWXQTZEA-MNOVXSKESA-N
XLogP1.28
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(furan-2-yl)-5-[[4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 37202045
3-(furan-2-yl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
CID 51076543
3-(furan-2-yl)-5-[(3-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 134019527
[4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-methylmorpholin-2-yl]methanol
CID 102935790
methyl 4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine-2-carboxylate
CID 78925869
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole
CID 43052577
N-[[1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methyl]ethanamine
CID 80546709
(3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135098037
[1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119917768
(3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953784
[1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 134019590
1-[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 137342822

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol?
The IUPAC name of (3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol (CID 166294010) is (3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol.
What is the SMILES notation for (3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol?
The canonical SMILES for (3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol is CC1(C)C[C@@H](O)[C@@H](O)CN(Cc2nc(-c3ccco3)no2)C1.
What is the InChIKey of (3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol?
The InChIKey is HYXQYHIWXQTZEA-MNOVXSKESA-N. The full InChI is InChI=1S/C15H21N3O4/c1-15(2)6-10(19)11(20)7-18(9-15)8-13-16-14(17-22-13)12-4-3-5-21-12/h3-5,10-11,19-20H,6-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol?
(3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol has a molecular weight of 307.35 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol is sourced from PubChem (CID 166294010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).