2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one

C24H23F2N3O3 — CID 163382548

IUPAC2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
SMILESCc1nnc(-c2ccc(-c3c(F)c(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIInChI=1S/C24H23F2N3O3/c1-12-27-28-22(32-12)15-8-4-13(5-9-15)18-19-16(10-17(25)20(18)26)11-29(23(19)30)21(14-6-7-14)24(2,3)31/h4-5,8-10,14,21,31H,6-7,11H2,1-3H3/t21-/m1/s1
InChIKeyHLDSVIVRBPWSEZ-OAQYLSRUSA-N
MW439.46 g/mol
LogP4.50
Rot. Bonds5

About 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one

2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one (PubChem CID 163382548) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5,6-difluoro-7-[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]-5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
PubChem CID163382548
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
SMILESCc1nnc(-c2ccc(-c3c(F)c(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIInChI=1S/C24H23F2N3O3/c1-12-27-28-22(32-12)15-8-4-13(5-9-15)18-19-16(10-17(25)20(18)26)11-29(23(19)30)21(14-6-7-14)24(2,3)31/h4-5,8-10,14,21,31H,6-7,11H2,1-3H3/t21-/m1/s1
InChIKeyHLDSVIVRBPWSEZ-OAQYLSRUSA-N
XLogP4.50
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5,6-difluoro-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]-5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one (CID 163382548) is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5,6-difluoro-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]-5,6-difluoro-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]-5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one is Cc1nnc(-c2ccc(-c3c(F)c(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]-5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is HLDSVIVRBPWSEZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-12-27-28-22(32-12)15-8-4-13(5-9-15)18-19-16(10-17(25)20(18)26)11-29(23(19)30)21(14-6-7-14)24(2,3)31/h4-5,8-10,14,21,31H,6-7,11H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 439.46 g/mol, XLogP of 4.50, 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]-5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 163382548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).