4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one

C21H26FN3O3 — CID 166249045

IUPAC4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one
SMILESCC1(C)[C@@H](O)[C@H]2CCCN(C(=O)CCCc3nc(-c4ccc(F)cc4)no3)[C@H]21
InChIInChI=1S/C21H26FN3O3/c1-21(2)18-15(19(21)27)5-4-12-25(18)17(26)7-3-6-16-23-20(24-28-16)13-8-10-14(22)11-9-13/h8-11,15,18-19,27H,3-7,12H2,1-2H3/t15-,18+,19-/m0/s1
InChIKeyUOOCSDRLIMINIA-IPELMVKDSA-N
MW387.46 g/mol
LogP3.21
Rot. Bonds5

About 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one (PubChem CID 166249045) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one
PubChem CID166249045
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one
SMILESCC1(C)[C@@H](O)[C@H]2CCCN(C(=O)CCCc3nc(-c4ccc(F)cc4)no3)[C@H]21
InChIInChI=1S/C21H26FN3O3/c1-21(2)18-15(19(21)27)5-4-12-25(18)17(26)7-3-6-16-23-20(24-28-16)13-8-10-14(22)11-9-13/h8-11,15,18-19,27H,3-7,12H2,1-2H3/t15-,18+,19-/m0/s1
InChIKeyUOOCSDRLIMINIA-IPELMVKDSA-N
XLogP3.21
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one with MolForge

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Related Compounds

1-(4-aminopiperidin-1-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119375212
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 51942486
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119545179
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649279
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119623858
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 39581934
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride
CID 119623857
1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one
CID 7236978
1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 91888653
1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 138994959
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 47048599
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-hydroxycyclohexyl)butanamide
CID 110890082

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one?
The IUPAC name of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one (CID 166249045) is 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one is CC1(C)[C@@H](O)[C@H]2CCCN(C(=O)CCCc3nc(-c4ccc(F)cc4)no3)[C@H]21.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one?
The InChIKey is UOOCSDRLIMINIA-IPELMVKDSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-21(2)18-15(19(21)27)5-4-12-25(18)17(26)7-3-6-16-23-20(24-28-16)13-8-10-14(22)11-9-13/h8-11,15,18-19,27H,3-7,12H2,1-2H3/t15-,18+,19-/m0/s1.
What are the key properties of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one?
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one has a molecular weight of 387.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one is sourced from PubChem (CID 166249045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).