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

C25H26FN3O3 — CID 163381890

IUPAC2-(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
SMILESCc1nnc(-c2ccc(-c3cccc4c3C(=O)N(C(C3CC3)C(C)(C)O)C4)c(F)c2C)o1
InChIInChI=1S/C25H26FN3O3/c1-13-17(23-28-27-14(2)32-23)10-11-19(21(13)26)18-7-5-6-16-12-29(24(30)20(16)18)22(15-8-9-15)25(3,4)31/h5-7,10-11,15,22,31H,8-9,12H2,1-4H3
InChIKeyXCMCWMGASZOTQN-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.66
Rot. Bonds5

About 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

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 (PubChem CID 163381890) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID163381890
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name2-(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
SMILESCc1nnc(-c2ccc(-c3cccc4c3C(=O)N(C(C3CC3)C(C)(C)O)C4)c(F)c2C)o1
InChIInChI=1S/C25H26FN3O3/c1-13-17(23-28-27-14(2)32-23)10-11-19(21(13)26)18-7-5-6-16-12-29(24(30)20(16)18)22(15-8-9-15)25(3,4)31/h5-7,10-11,15,22,31H,8-9,12H2,1-4H3
InChIKeyXCMCWMGASZOTQN-UHFFFAOYSA-N
XLogP4.66
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(-c2ccc(-c3cccc4c3C(=O)N(C(C3CC3)C(C)(C)O)C4)c(F)c2C)o1.
What is the InChIKey of 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?
The InChIKey is XCMCWMGASZOTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-13-17(23-28-27-14(2)32-23)10-11-19(21(13)26)18-7-5-6-16-12-29(24(30)20(16)18)22(15-8-9-15)25(3,4)31/h5-7,10-11,15,22,31H,8-9,12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 435.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163381890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).