1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one

C17H17F2N3O3 — CID 56821262

IUPAC1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CCc2ncc(-c3c(F)cccc3F)o2)CCN1
InChIInChI=1S/C17H17F2N3O3/c18-11-2-1-3-12(19)17(11)13-10-21-15(25-13)4-5-16(24)22-8-6-14(23)20-7-9-22/h1-3,10H,4-9H2,(H,20,23)
InChIKeySPURZRIRVAXEOR-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.90
Rot. Bonds4

About 1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one

1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one (PubChem CID 56821262) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one
PubChem CID56821262
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CCc2ncc(-c3c(F)cccc3F)o2)CCN1
InChIInChI=1S/C17H17F2N3O3/c18-11-2-1-3-12(19)17(11)13-10-21-15(25-13)4-5-16(24)22-8-6-14(23)20-7-9-22/h1-3,10H,4-9H2,(H,20,23)
InChIKeySPURZRIRVAXEOR-UHFFFAOYSA-N
XLogP1.90
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 38377896
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 30136997
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 42931025
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 46579596
N-[1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46455789
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 29482281
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 94556875
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]propan-1-one
CID 95156039
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one
CID 62046417
1-(4-aminopiperidin-1-yl)-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119374553
1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119414024
1-[4-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021740

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one (CID 56821262) is 1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)CCc2ncc(-c3c(F)cccc3F)o2)CCN1.
What is the InChIKey of 1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one?
The InChIKey is SPURZRIRVAXEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c18-11-2-1-3-12(19)17(11)13-10-21-15(25-13)4-5-16(24)22-8-6-14(23)20-7-9-22/h1-3,10H,4-9H2,(H,20,23).
What are the key properties of 1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one?
1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one has a molecular weight of 349.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56821262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).