4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one

C11H16F2N4O2 — CID 155955208

IUPAC4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one
SMILESO=C(CC(C(F)F)n1ccnc1)N1CCOCCN1
InChIInChI=1S/C11H16F2N4O2/c12-11(13)9(16-3-1-14-8-16)7-10(18)17-4-6-19-5-2-15-17/h1,3,8-9,11,15H,2,4-7H2
InChIKeyOEAMENNJCANJBE-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.44
Rot. Bonds4

About 4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one

4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one (PubChem CID 155955208) has the molecular formula C11H16F2N4O2 and a molecular weight of 274.27 g/mol. Its IUPAC name is 4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one.

Molecular Properties

Compound Name4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one
PubChem CID155955208
Molecular FormulaC11H16F2N4O2
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Name4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one
SMILESO=C(CC(C(F)F)n1ccnc1)N1CCOCCN1
InChIInChI=1S/C11H16F2N4O2/c12-11(13)9(16-3-1-14-8-16)7-10(18)17-4-6-19-5-2-15-17/h1,3,8-9,11,15H,2,4-7H2
InChIKeyOEAMENNJCANJBE-UHFFFAOYSA-N
XLogP0.44
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one?
The IUPAC name of 4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one (CID 155955208) is 4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one.
What is the SMILES notation for 4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one?
The canonical SMILES for 4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one is O=C(CC(C(F)F)n1ccnc1)N1CCOCCN1.
What is the InChIKey of 4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one?
The InChIKey is OEAMENNJCANJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O2/c12-11(13)9(16-3-1-14-8-16)7-10(18)17-4-6-19-5-2-15-17/h1,3,8-9,11,15H,2,4-7H2.
What are the key properties of 4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one?
4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one has a molecular weight of 274.27 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-imidazol-1-yl-1-(1,4,5-oxadiazepan-4-yl)butan-1-one is sourced from PubChem (CID 155955208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).