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

C24H25N3O3 — CID 163382256

IUPAC2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one
SMILESCc1noc(-c2ccc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)n1
InChIInChI=1S/C24H25N3O3/c1-14-25-22(30-26-14)17-11-7-15(8-12-17)19-6-4-5-18-13-27(23(28)20(18)19)21(16-9-10-16)24(2,3)29/h4-8,11-12,16,21,29H,9-10,13H2,1-3H3/t21-/m1/s1
InChIKeyACJVCLAQRANCIK-OAQYLSRUSA-N
MW403.48 g/mol
LogP4.22
Rot. Bonds5

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

2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one (PubChem CID 163382256) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one
PubChem CID163382256
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one
SMILESCc1noc(-c2ccc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)n1
InChIInChI=1S/C24H25N3O3/c1-14-25-22(30-26-14)17-11-7-15(8-12-17)19-6-4-5-18-13-27(23(28)20(18)19)21(16-9-10-16)24(2,3)29/h4-8,11-12,16,21,29H,9-10,13H2,1-3H3/t21-/m1/s1
InChIKeyACJVCLAQRANCIK-OAQYLSRUSA-N
XLogP4.22
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.22
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-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one (CID 163382256) is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one is Cc1noc(-c2ccc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)n1.
What is the InChIKey of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is ACJVCLAQRANCIK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-14-25-22(30-26-14)17-11-7-15(8-12-17)19-6-4-5-18-13-27(23(28)20(18)19)21(16-9-10-16)24(2,3)29/h4-8,11-12,16,21,29H,9-10,13H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one?
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 403.48 g/mol, XLogP of 4.22, 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-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 163382256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).