2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one

C22H23F2N3O3 — CID 58237210

IUPAC2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one
SMILESCc1nccc(C(=O)CC2CC3(CCC2O)CCN(c2cc(F)cc(F)c2)C3=O)n1
InChIInChI=1S/C22H23F2N3O3/c1-13-25-6-3-18(26-13)20(29)8-14-12-22(4-2-19(14)28)5-7-27(21(22)30)17-10-15(23)9-16(24)11-17/h3,6,9-11,14,19,28H,2,4-5,7-8,12H2,1H3
InChIKeyWWVUSLBBALHJCW-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.22
Rot. Bonds4

About 2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one

2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 58237210) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one
PubChem CID58237210
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one
SMILESCc1nccc(C(=O)CC2CC3(CCC2O)CCN(c2cc(F)cc(F)c2)C3=O)n1
InChIInChI=1S/C22H23F2N3O3/c1-13-25-6-3-18(26-13)20(29)8-14-12-22(4-2-19(14)28)5-7-27(21(22)30)17-10-15(23)9-16(24)11-17/h3,6,9-11,14,19,28H,2,4-5,7-8,12H2,1H3
InChIKeyWWVUSLBBALHJCW-UHFFFAOYSA-N
XLogP3.22
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one (CID 58237210) is 2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one is Cc1nccc(C(=O)CC2CC3(CCC2O)CCN(c2cc(F)cc(F)c2)C3=O)n1.
What is the InChIKey of 2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is WWVUSLBBALHJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-13-25-6-3-18(26-13)20(29)8-14-12-22(4-2-19(14)28)5-7-27(21(22)30)17-10-15(23)9-16(24)11-17/h3,6,9-11,14,19,28H,2,4-5,7-8,12H2,1H3.
What are the key properties of 2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one?
2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 415.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-8-hydroxy-7-[2-(2-methylpyrimidin-4-yl)-2-oxoethyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 58237210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).