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

C24H25N3O3 — CID 163382012

IUPAC2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
SMILESCc1nnc(-c2cccc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)c2)o1
InChIInChI=1S/C24H25N3O3/c1-14-25-26-22(30-14)17-7-4-6-16(12-17)19-9-5-8-18-13-27(23(28)20(18)19)21(15-10-11-15)24(2,3)29/h4-9,12,15,21,29H,10-11,13H2,1-3H3/t21-/m1/s1
InChIKeyZCTPECYXBYQXJR-OAQYLSRUSA-N
MW403.48 g/mol
LogP4.22
Rot. Bonds5

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

2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one (PubChem CID 163382012) 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-[3-(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-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
PubChem CID163382012
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
SMILESCc1nnc(-c2cccc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)c2)o1
InChIInChI=1S/C24H25N3O3/c1-14-25-26-22(30-14)17-7-4-6-16(12-17)19-9-5-8-18-13-27(23(28)20(18)19)21(15-10-11-15)24(2,3)29/h4-9,12,15,21,29H,10-11,13H2,1-3H3/t21-/m1/s1
InChIKeyZCTPECYXBYQXJR-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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Related Compounds

2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[2-fluoro-3-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163381890
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163382013
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
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163382141
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
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one
CID 163381891
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-3-yl)-3H-isoindol-1-one
CID 163382306
3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one
CID 170942144
5-chloro-N-[2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methoxy-3-methylpyridine-4-carboxamide
CID 163382456
2-[3-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]phenyl]-5-methyl-1,3,4-oxadiazole
CID 53493130
2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one
CID 163382517
ethane;2-methyl-5-[3-(3-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 166546394

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-(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-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one (CID 163382012) is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-(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-(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-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one is Cc1nnc(-c2cccc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)c2)o1.
What is the InChIKey of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is ZCTPECYXBYQXJR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-14-25-26-22(30-14)17-7-4-6-16(12-17)19-9-5-8-18-13-27(23(28)20(18)19)21(15-10-11-15)24(2,3)29/h4-9,12,15,21,29H,10-11,13H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-(5-methyl-1,3,4-oxadiazol-2-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-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 163382012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).