4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one

C14H15N3O3 — CID 72936466

IUPAC4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C14H15N3O3/c18-13-6-8-19-9-7-17(13)10-12-15-16-14(20-12)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyVUDJRSPQZQKUCK-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.49
Rot. Bonds3

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

4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one (PubChem CID 72936466) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one
PubChem CID72936466
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C14H15N3O3/c18-13-6-8-19-9-7-17(13)10-12-15-16-14(20-12)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyVUDJRSPQZQKUCK-UHFFFAOYSA-N
XLogP1.49
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]morpholine
CID 110653646
2-phenyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3,4-oxadiazole
CID 157019802
N-phenyl-2-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 31691706
2-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 46643022
(3aR,7aS)-5-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138377740
3-(1-methylpyrrol-2-yl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]morpholine
CID 86803681
[(2R)-oxolan-2-yl]-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 29235172
4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]morpholine
CID 17449742
2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9126871
1-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidine-2,5-dione
CID 121013526
buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride
CID 159019731
2-ethyl-5-phenyl-1,3,4-oxadiazole
CID 12520828

Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one (CID 72936466) is 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one is O=C1CCOCCN1Cc1nnc(-c2ccccc2)o1.
What is the InChIKey of 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one?
The InChIKey is VUDJRSPQZQKUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-13-6-8-19-9-7-17(13)10-12-15-16-14(20-12)11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one?
4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one has a molecular weight of 273.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 72936466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).