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

C24H24FN3O3 — CID 163382228

IUPAC2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
SMILESCc1nnc(-c2ccc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2F)o1
InChIInChI=1S/C24H24FN3O3/c1-13-26-27-22(31-13)18-10-9-15(11-19(18)25)17-6-4-5-16-12-28(23(29)20(16)17)21(14-7-8-14)24(2,3)30/h4-6,9-11,14,21,30H,7-8,12H2,1-3H3/t21-/m1/s1
InChIKeyVZBIOFFBQFQFBV-OAQYLSRUSA-N
MW421.47 g/mol
LogP4.36
Rot. Bonds5

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

2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one (PubChem CID 163382228) 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]-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
PubChem CID163382228
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
SMILESCc1nnc(-c2ccc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2F)o1
InChIInChI=1S/C24H24FN3O3/c1-13-26-27-22(31-13)18-10-9-15(11-19(18)25)17-6-4-5-16-12-28(23(29)20(16)17)21(14-7-8-14)24(2,3)30/h4-6,9-11,14,21,30H,7-8,12H2,1-3H3/t21-/m1/s1
InChIKeyVZBIOFFBQFQFBV-OAQYLSRUSA-N
XLogP4.36
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-fluoro-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]-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one (CID 163382228) is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-fluoro-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]-7-[3-fluoro-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]-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one is Cc1nnc(-c2ccc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2F)o1.
What is the InChIKey of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is VZBIOFFBQFQFBV-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-13-26-27-22(31-13)18-10-9-15(11-19(18)25)17-6-4-5-16-12-28(23(29)20(16)17)21(14-7-8-14)24(2,3)30/h4-6,9-11,14,21,30H,7-8,12H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-fluoro-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]-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 163382228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).