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

C48H48FN7O5 — CID 123748242

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

5-[3-[(1R)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-propan-2-yloxy-5-[3-[(1R)-1-prop-1-en-2-yloxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 123748242) has the molecular formula C48H48FN7O5 and a molecular weight of 821.95 g/mol. Its IUPAC name is 5-[3-[(1R)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-propan-2-yloxy-5-[3-[(1R)-1-prop-1-en-2-yloxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[3-[(1R)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-propan-2-yloxy-5-[3-[(1R)-1-prop-1-en-2-yloxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
• PubChem CID: 123748242
• Molecular Formula: C48H48FN7O5
• Molecular Weight: 821.95 g/mol
• Exact Mass: 821.37
• IUPAC Name: 5-[3-[(1R)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-propan-2-yloxy-5-[3-[(1R)-1-prop-1-en-2-yloxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
• SMILES: C=C(C)O[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.CC(F)CN[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
• InChI: InChI=1S/C24H25FN4O2.C24H23N3O3/c1-14(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;1-14(2)28-21-10-8-16(12-17(21)13-25)24-26-23(27-30-24)20-7-5-6-19-18(20)9-11-22(19)29-15(3)4/h4-7,10-11,14-15,21,27H,8-9,13H2,1-3H3;5-8,10,12,14,22H,3,9,11H2,1-2,4H3/t15?,21-;22-/m11/s1
• InChIKey: PJZHTTOQHKFDPC-JTWWVOCJSA-N
• XLogP: 10.60
• TPSA: 165.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.95
LogP ≤ 5	10.60
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-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-propan-2-yloxy-5-[3-[(1R)-1-prop-1-en-2-yloxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?

The IUPAC name of 5-[3-[(1R)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-propan-2-yloxy-5-[3-[(1R)-1-prop-1-en-2-yloxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile (CID 123748242) is 5-[3-[(1R)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-propan-2-yloxy-5-[3-[(1R)-1-prop-1-en-2-yloxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile.

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

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

The InChIKey is PJZHTTOQHKFDPC-JTWWVOCJSA-N. The full InChI is InChI=1S/C24H25FN4O2.C24H23N3O3/c1-14(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;1-14(2)28-21-10-8-16(12-17(21)13-25)24-26-23(27-30-24)20-7-5-6-19-18(20)9-11-22(19)29-15(3)4/h4-7,10-11,14-15,21,27H,8-9,13H2,1-3H3;5-8,10,12,14,22H,3,9,11H2,1-2,4H3/t15?,21-;22-/m11/s1.

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

5-[3-[(1R)-1-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-propan-2-yloxy-5-[3-[(1R)-1-prop-1-en-2-yloxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 821.95 g/mol, XLogP of 10.60, 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-(2-fluoropropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-propan-2-yloxy-5-[3-[(1R)-1-prop-1-en-2-yloxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 123748242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).