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

C24H23F2N3O3 — CID 163382374

IUPAC2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-6-fluoro-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
SMILESCc1nnc(-c2ccc(-c3c(F)ccc4c3C(=O)N(C(C3CC3)C(C)(C)O)C4)cc2F)o1
InChIInChI=1S/C24H23F2N3O3/c1-12-27-28-22(32-12)16-8-6-14(10-18(16)26)19-17(25)9-7-15-11-29(23(30)20(15)19)21(13-4-5-13)24(2,3)31/h6-10,13,21,31H,4-5,11H2,1-3H3
InChIKeyYIEFEZZCSDCQNV-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.50
Rot. Bonds5

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

2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-6-fluoro-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one (PubChem CID 163382374) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-6-fluoro-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-6-fluoro-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
PubChem CID163382374
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-6-fluoro-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
SMILESCc1nnc(-c2ccc(-c3c(F)ccc4c3C(=O)N(C(C3CC3)C(C)(C)O)C4)cc2F)o1
InChIInChI=1S/C24H23F2N3O3/c1-12-27-28-22(32-12)16-8-6-14(10-18(16)26)19-17(25)9-7-15-11-29(23(30)20(15)19)21(13-4-5-13)24(2,3)31/h6-10,13,21,31H,4-5,11H2,1-3H3
InChIKeyYIEFEZZCSDCQNV-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-6-fluoro-7-[3-fluoro-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)-6-fluoro-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one (CID 163382374) is 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-6-fluoro-7-[3-fluoro-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)-6-fluoro-7-[3-fluoro-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)-6-fluoro-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one is Cc1nnc(-c2ccc(-c3c(F)ccc4c3C(=O)N(C(C3CC3)C(C)(C)O)C4)cc2F)o1.
What is the InChIKey of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-6-fluoro-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is YIEFEZZCSDCQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-12-27-28-22(32-12)16-8-6-14(10-18(16)26)19-17(25)9-7-15-11-29(23(30)20(15)19)21(13-4-5-13)24(2,3)31/h6-10,13,21,31H,4-5,11H2,1-3H3.
What are the key properties of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-6-fluoro-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-6-fluoro-7-[3-fluoro-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-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-6-fluoro-7-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 163382374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).