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

C25H25FN2O3 — CID 163382466

IUPAC2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one
SMILESCc1cc(-c2ccc(-c3cc(F)cc4c3C(=O)N(C(C3CC3)C(C)(C)O)C4)cc2)on1
InChIInChI=1S/C25H25FN2O3/c1-14-10-21(31-27-14)16-6-4-15(5-7-16)20-12-19(26)11-18-13-28(24(29)22(18)20)23(17-8-9-17)25(2,3)30/h4-7,10-12,17,23,30H,8-9,13H2,1-3H3
InChIKeySMMQOXJZRWDICV-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.96
Rot. Bonds5

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

2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one (PubChem CID 163382466) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one
PubChem CID163382466
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one
SMILESCc1cc(-c2ccc(-c3cc(F)cc4c3C(=O)N(C(C3CC3)C(C)(C)O)C4)cc2)on1
InChIInChI=1S/C25H25FN2O3/c1-14-10-21(31-27-14)16-6-4-15(5-7-16)20-12-19(26)11-18-13-28(24(29)22(18)20)23(17-8-9-17)25(2,3)30/h4-7,10-12,17,23,30H,8-9,13H2,1-3H3
InChIKeySMMQOXJZRWDICV-UHFFFAOYSA-N
XLogP4.96
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one (CID 163382466) is 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one is Cc1cc(-c2ccc(-c3cc(F)cc4c3C(=O)N(C(C3CC3)C(C)(C)O)C4)cc2)on1.
What is the InChIKey of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is SMMQOXJZRWDICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-14-10-21(31-27-14)16-6-4-15(5-7-16)20-12-19(26)11-18-13-28(24(29)22(18)20)23(17-8-9-17)25(2,3)30/h4-7,10-12,17,23,30H,8-9,13H2,1-3H3.
What are the key properties of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one?
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 420.48 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 163382466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).