1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone

C18H22N4O3 — CID 75372520

IUPAC1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCN(c2nc(C3CC3)no2)CC1
InChIInChI=1S/C18H22N4O3/c23-16(13-24-15-5-2-1-3-6-15)21-9-4-10-22(12-11-21)18-19-17(20-25-18)14-7-8-14/h1-3,5-6,14H,4,7-13H2
InChIKeyQBFKMGNDAZNIPD-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.06
Rot. Bonds5

About 1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone

1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone (PubChem CID 75372520) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone
PubChem CID75372520
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCN(c2nc(C3CC3)no2)CC1
InChIInChI=1S/C18H22N4O3/c23-16(13-24-15-5-2-1-3-6-15)21-9-4-10-22(12-11-21)18-19-17(20-25-18)14-7-8-14/h1-3,5-6,14H,4,7-13H2
InChIKeyQBFKMGNDAZNIPD-UHFFFAOYSA-N
XLogP2.06
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone with MolForge

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Related Compounds

2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 47072316
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
2-(4-chlorophenoxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone
CID 22581258
1-[3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
CID 91907841
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-phenoxy-1-[(3R)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]ethanone
CID 129417967
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110645731
1-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55630806
1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-2-phenoxyethanone
CID 53146553
3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798749
1-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 119166473

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone (CID 75372520) is 1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCN(c2nc(C3CC3)no2)CC1.
What is the InChIKey of 1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The InChIKey is QBFKMGNDAZNIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-16(13-24-15-5-2-1-3-6-15)21-9-4-10-22(12-11-21)18-19-17(20-25-18)14-7-8-14/h1-3,5-6,14H,4,7-13H2.
What are the key properties of 1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone has a molecular weight of 342.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 75372520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).