3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one

C15H14ClFN4O3 — CID 91063052

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one
SMILESCC1C(c2nonc2N)=NOCC(=O)CC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H14ClFN4O3/c1-7-10(8-2-3-12(17)11(16)4-8)5-9(22)6-23-19-13(7)14-15(18)21-24-20-14/h2-4,7,10H,5-6H2,1H3,(H2,18,21)
InChIKeyKDBHGLBGVYZYCA-UHFFFAOYSA-N
MW352.75 g/mol
LogP2.56
Rot. Bonds2

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one (PubChem CID 91063052) has the molecular formula C15H14ClFN4O3 and a molecular weight of 352.75 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one
PubChem CID91063052
Molecular FormulaC15H14ClFN4O3
Molecular Weight352.75 g/mol
Exact Mass352.07
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one
SMILESCC1C(c2nonc2N)=NOCC(=O)CC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H14ClFN4O3/c1-7-10(8-2-3-12(17)11(16)4-8)5-9(22)6-23-19-13(7)14-15(18)21-24-20-14/h2-4,7,10H,5-6H2,1H3,(H2,18,21)
InChIKeyKDBHGLBGVYZYCA-UHFFFAOYSA-N
XLogP2.56
TPSA103.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one (CID 91063052) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one is CC1C(c2nonc2N)=NOCC(=O)CC1c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one?
The InChIKey is KDBHGLBGVYZYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O3/c1-7-10(8-2-3-12(17)11(16)4-8)5-9(22)6-23-19-13(7)14-15(18)21-24-20-14/h2-4,7,10H,5-6H2,1H3,(H2,18,21).
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one?
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one has a molecular weight of 352.75 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-chloro-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-oxazocin-7-one is sourced from PubChem (CID 91063052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).