2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one

C24H25FN2O3 — CID 163382356

IUPAC2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3cc(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)ccc2C1=O
InChIInChI=1S/C24H25FN2O3/c1-24(2,30)21(13-4-5-13)27-12-16-9-17(25)10-19(20(16)23(27)29)14-6-7-18-15(8-14)11-26(3)22(18)28/h6-10,13,21,30H,4-5,11-12H2,1-3H3/t21-/m1/s1
InChIKeyXLDKVKUGGBVIRV-OAQYLSRUSA-N
MW408.47 g/mol
LogP3.58
Rot. Bonds4

About 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one

2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one (PubChem CID 163382356) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one
PubChem CID163382356
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3cc(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)ccc2C1=O
InChIInChI=1S/C24H25FN2O3/c1-24(2,30)21(13-4-5-13)27-12-16-9-17(25)10-19(20(16)23(27)29)14-6-7-18-15(8-14)11-26(3)22(18)28/h6-10,13,21,30H,4-5,11-12H2,1-3H3/t21-/m1/s1
InChIKeyXLDKVKUGGBVIRV-OAQYLSRUSA-N
XLogP3.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one (CID 163382356) is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one is CN1Cc2cc(-c3cc(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)ccc2C1=O.
What is the InChIKey of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one?
The InChIKey is XLDKVKUGGBVIRV-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-24(2,30)21(13-4-5-13)27-12-16-9-17(25)10-19(20(16)23(27)29)14-6-7-18-15(8-14)11-26(3)22(18)28/h6-10,13,21,30H,4-5,11-12H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one?
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one has a molecular weight of 408.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 163382356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).