N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide

C22H27FN4O5 — CID 137367260

IUPACN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2cc3c(cc2N2CCOCC2)C(=O)N(C[C@@H](F)C(C)(C)O)C3)co1
InChIInChI=1S/C22H27FN4O5/c1-13-24-17(12-32-13)20(28)25-16-8-14-10-27(11-19(23)22(2,3)30)21(29)15(14)9-18(16)26-4-6-31-7-5-26/h8-9,12,19,30H,4-7,10-11H2,1-3H3,(H,25,28)/t19-/m1/s1
InChIKeyXLQMNOINJIHITM-LJQANCHMSA-N
MW446.48 g/mol
LogP2.14
Rot. Bonds6

About N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide

N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide (PubChem CID 137367260) has the molecular formula C22H27FN4O5 and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide
PubChem CID137367260
Molecular FormulaC22H27FN4O5
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC NameN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2cc3c(cc2N2CCOCC2)C(=O)N(C[C@@H](F)C(C)(C)O)C3)co1
InChIInChI=1S/C22H27FN4O5/c1-13-24-17(12-32-13)20(28)25-16-8-14-10-27(11-19(23)22(2,3)30)21(29)15(14)9-18(16)26-4-6-31-7-5-26/h8-9,12,19,30H,4-7,10-11H2,1-3H3,(H,25,28)/t19-/m1/s1
InChIKeyXLQMNOINJIHITM-LJQANCHMSA-N
XLogP2.14
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide (CID 137367260) is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide is Cc1nc(C(=O)Nc2cc3c(cc2N2CCOCC2)C(=O)N(C[C@@H](F)C(C)(C)O)C3)co1.
What is the InChIKey of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is XLQMNOINJIHITM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27FN4O5/c1-13-24-17(12-32-13)20(28)25-16-8-14-10-27(11-19(23)22(2,3)30)21(29)15(14)9-18(16)26-4-6-31-7-5-26/h8-9,12,19,30H,4-7,10-11H2,1-3H3,(H,25,28)/t19-/m1/s1.
What are the key properties of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide?
N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 137367260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).