5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C51H54FN7O5 — CID 123530461

About 5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 123530461) has the molecular formula C51H54FN7O5 and a molecular weight of 864.03 g/mol. Its IUPAC name is 5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 123530461
• Molecular Formula: C51H54FN7O5
• Molecular Weight: 864.03 g/mol
• Exact Mass: 863.42
• IUPAC Name: 5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• SMILES: C=C(O[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21)C(C)(C)C.CC(F)CN[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
• InChI: InChI=1S/C27H29N3O3.C24H25FN4O2/c1-16(2)31-23-12-10-18(14-19(23)15-28)26-29-25(30-33-26)22-9-7-8-21-20(22)11-13-24(21)32-17(3)27(4,5)6;1-14(2)30-22-10-7-16(11-17(22)12-26)24-28-23(29-31-24)20-6-4-5-19-18(20)8-9-21(19)27-13-15(3)25/h7-10,12,14,16,24H,3,11,13H2,1-2,4-6H3;4-7,10-11,14-15,21,27H,8-9,13H2,1-3H3/t24-;15?,21-/m10/s1
• InChIKey: LJXLMVULQALHLB-PEODCENZSA-N
• XLogP: 11.62
• TPSA: 165.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.03
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 123530461) is 5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is C=C(O[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21)C(C)(C)C.CC(F)CN[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.

What is the InChIKey of 5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is LJXLMVULQALHLB-PEODCENZSA-N. The full InChI is InChI=1S/C27H29N3O3.C24H25FN4O2/c1-16(2)31-23-12-10-18(14-19(23)15-28)26-29-25(30-33-26)22-9-7-8-21-20(22)11-13-24(21)32-17(3)27(4,5)6;1-14(2)30-22-10-7-16(11-17(22)12-26)24-28-23(29-31-24)20-6-4-5-19-18(20)8-9-21(19)27-13-15(3)25/h7-10,12,14,16,24H,3,11,13H2,1-2,4-6H3;4-7,10-11,14-15,21,27H,8-9,13H2,1-3H3/t24-;15?,21-/m10/s1.

What are the key properties of 5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 864.03 g/mol, XLogP of 11.62, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1R)-1-(3,3-dimethylbut-1-en-2-yloxy)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 123530461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).