5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

C16H15N3O3 — CID 138017437

IUPAC5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCc1occc1-c1noc(C2NCCOc3ccccc32)n1
InChIInChI=1S/C16H15N3O3/c1-10-11(6-8-20-10)15-18-16(22-19-15)14-12-4-2-3-5-13(12)21-9-7-17-14/h2-6,8,14,17H,7,9H2,1H3
InChIKeyWLXSXHSKHWSXRJ-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.71
Rot. Bonds2

About 5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 138017437) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID138017437
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCc1occc1-c1noc(C2NCCOc3ccccc32)n1
InChIInChI=1S/C16H15N3O3/c1-10-11(6-8-20-10)15-18-16(22-19-15)14-12-4-2-3-5-13(12)21-9-7-17-14/h2-6,8,14,17H,7,9H2,1H3
InChIKeyWLXSXHSKHWSXRJ-UHFFFAOYSA-N
XLogP2.71
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine with MolForge

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Related Compounds

5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
CID 113453222
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]morpholine
CID 104788838
4-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 104790960
3-(2-methylfuran-3-yl)-5-(1,2,3,4-tetrahydroquinolin-3-yl)-1,2,4-oxadiazole
CID 106902703
5-(4-ethylpiperidin-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
CID 114429997
3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
CID 104788754
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106526792
N-methyl-4-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 104788882
oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 52983570
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 104790947
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138014830
3-(2-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 43102485

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 138017437) is 5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine is Cc1occc1-c1noc(C2NCCOc3ccccc32)n1.
What is the InChIKey of 5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is WLXSXHSKHWSXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-10-11(6-8-20-10)15-18-16(22-19-15)14-12-4-2-3-5-13(12)21-9-7-17-14/h2-6,8,14,17H,7,9H2,1H3.
What are the key properties of 5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 297.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 138017437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).