1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one

C17H18F2N2O2 — CID 161460152

IUPAC1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)C[C@@H]1CCc2cc(-c3noc(C(F)F)n3)ccc21
InChIInChI=1S/C17H18F2N2O2/c1-9(2)14(22)8-11-4-3-10-7-12(5-6-13(10)11)16-20-17(15(18)19)23-21-16/h5-7,9,11,15H,3-4,8H2,1-2H3/t11-/m0/s1
InChIKeyWBRPGAINQHUALJ-NSHDSACASA-N
MW320.34 g/mol
LogP4.32
Rot. Bonds5

About 1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one

1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one (PubChem CID 161460152) has the molecular formula C17H18F2N2O2 and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one
PubChem CID161460152
Molecular FormulaC17H18F2N2O2
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)C[C@@H]1CCc2cc(-c3noc(C(F)F)n3)ccc21
InChIInChI=1S/C17H18F2N2O2/c1-9(2)14(22)8-11-4-3-10-7-12(5-6-13(10)11)16-20-17(15(18)19)23-21-16/h5-7,9,11,15H,3-4,8H2,1-2H3/t11-/m0/s1
InChIKeyWBRPGAINQHUALJ-NSHDSACASA-N
XLogP4.32
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-difluoro-3-[(1S)-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]propan-2-one
CID 161224329
1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pentan-2-one
CID 160778320
azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate
CID 153074006
2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-[4-(hydroxymethyl)-2-pyridinyl]ethanone
CID 139425007
1-(1-methyl-1,2,4-triazol-3-yl)-2-[(1S)-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]ethanone
CID 146751859
2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 158728401
1-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(1S)-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]ethanone
CID 147796551
N-[(1R)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-2-methylpropanamide
CID 139412191
1-[(1S)-5-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]propan-2-one
CID 153149129
N-[(1R)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]oxolane-3-carboxamide
CID 139413080
N-[(1R)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-fluoro-3-(hydroxymethyl)benzamide
CID 139412304
1-cyclopropyl-2-[(1S)-5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]ethanone
CID 161398738

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one (CID 161460152) is 1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one is CC(C)C(=O)C[C@@H]1CCc2cc(-c3noc(C(F)F)n3)ccc21.
What is the InChIKey of 1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one?
The InChIKey is WBRPGAINQHUALJ-NSHDSACASA-N. The full InChI is InChI=1S/C17H18F2N2O2/c1-9(2)14(22)8-11-4-3-10-7-12(5-6-13(10)11)16-20-17(15(18)19)23-21-16/h5-7,9,11,15H,3-4,8H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one?
1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one has a molecular weight of 320.34 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one is sourced from PubChem (CID 161460152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).