2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one

C24H24FN3O3 — CID 163382318

About 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one

2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one (PubChem CID 163382318) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
• PubChem CID: 163382318
• Molecular Formula: C24H24FN3O3
• Molecular Weight: 421.47 g/mol
• Exact Mass: 421.18
• IUPAC Name: 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
• SMILES: Cc1nnc(-c2ccc(-c3cc(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
• InChI: InChI=1S/C24H24FN3O3/c1-13-26-27-22(31-13)16-8-4-14(5-9-16)19-11-18(25)10-17-12-28(23(29)20(17)19)21(15-6-7-15)24(2,3)30/h4-5,8-11,15,21,30H,6-7,12H2,1-3H3/t21-/m1/s1
• InChIKey: AJMLNNUPHKCZGE-OAQYLSRUSA-N
• XLogP: 4.36
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.47
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?

The IUPAC name of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one (CID 163382318) is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one is Cc1nnc(-c2ccc(-c3cc(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1.

What is the InChIKey of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?

The InChIKey is AJMLNNUPHKCZGE-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-13-26-27-22(31-13)16-8-4-14(5-9-16)19-11-18(25)10-17-12-28(23(29)20(17)19)21(15-6-7-15)24(2,3)30/h4-5,8-11,15,21,30H,6-7,12H2,1-3H3/t21-/m1/s1.

What are the key properties of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?

2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 421.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 163382318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).