[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol

C14H17N3O3 — CID 70705763

IUPAC[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol
SMILESOCC1COCCN(c2nc(-c3ccccc3)no2)C1
InChIInChI=1S/C14H17N3O3/c18-9-11-8-17(6-7-19-10-11)14-15-13(16-20-14)12-4-2-1-3-5-12/h1-5,11,18H,6-10H2
InChIKeyBCXRFDUDFGVQER-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.18
Rot. Bonds3

About [4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol

[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol (PubChem CID 70705763) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is [4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol.

Molecular Properties

Compound Name[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol
PubChem CID70705763
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol
SMILESOCC1COCCN(c2nc(-c3ccccc3)no2)C1
InChIInChI=1S/C14H17N3O3/c18-9-11-8-17(6-7-19-10-11)14-15-13(16-20-14)12-4-2-1-3-5-12/h1-5,11,18H,6-10H2
InChIKeyBCXRFDUDFGVQER-UHFFFAOYSA-N
XLogP1.18
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol?
The IUPAC name of [4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol (CID 70705763) is [4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol.
What is the SMILES notation for [4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol?
The canonical SMILES for [4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol is OCC1COCCN(c2nc(-c3ccccc3)no2)C1.
What is the InChIKey of [4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol?
The InChIKey is BCXRFDUDFGVQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-9-11-8-17(6-7-19-10-11)14-15-13(16-20-14)12-4-2-1-3-5-12/h1-5,11,18H,6-10H2.
What are the key properties of [4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol?
[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol has a molecular weight of 275.31 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol is sourced from PubChem (CID 70705763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).