3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one

C23H23F2NO3 — CID 58283730

IUPAC3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(F)c(F)c2)cc1C1=C(O)C2(CCC(CO)CC2)NC1=O
InChIInChI=1S/C23H23F2NO3/c1-13-2-3-15(16-4-5-18(24)19(25)11-16)10-17(13)20-21(28)23(26-22(20)29)8-6-14(12-27)7-9-23/h2-5,10-11,14,27-28H,6-9,12H2,1H3,(H,26,29)
InChIKeyKFOASPFIWJYHDA-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.26
Rot. Bonds3

About 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one

3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 58283730) has the molecular formula C23H23F2NO3 and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID58283730
Molecular FormulaC23H23F2NO3
Molecular Weight399.44 g/mol
Exact Mass399.16
IUPAC Name3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(F)c(F)c2)cc1C1=C(O)C2(CCC(CO)CC2)NC1=O
InChIInChI=1S/C23H23F2NO3/c1-13-2-3-15(16-4-5-18(24)19(25)11-16)10-17(13)20-21(28)23(26-22(20)29)8-6-14(12-27)7-9-23/h2-5,10-11,14,27-28H,6-9,12H2,1H3,(H,26,29)
InChIKeyKFOASPFIWJYHDA-UHFFFAOYSA-N
XLogP4.26
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 58283730) is 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one is Cc1ccc(-c2ccc(F)c(F)c2)cc1C1=C(O)C2(CCC(CO)CC2)NC1=O.
What is the InChIKey of 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is KFOASPFIWJYHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO3/c1-13-2-3-15(16-4-5-18(24)19(25)11-16)10-17(13)20-21(28)23(26-22(20)29)8-6-14(12-27)7-9-23/h2-5,10-11,14,27-28H,6-9,12H2,1H3,(H,26,29).
What are the key properties of 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 399.44 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-(hydroxymethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58283730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).