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

C22H22F2N2O3 — CID 58436512

IUPAC3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)NC(=O)C(c1cc(-c3ccc(F)c(F)c3)ccc1C)=C2O
InChIInChI=1S/C22H22F2N2O3/c1-13-3-4-14(15-5-6-17(23)18(24)12-15)11-16(13)19-20(27)22(25-21(19)28)7-9-26(29-2)10-8-22/h3-6,11-12,27H,7-10H2,1-2H3,(H,25,28)
InChIKeyGSKMHMGILPBEGM-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.74
Rot. Bonds3

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

3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 58436512) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID58436512
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)NC(=O)C(c1cc(-c3ccc(F)c(F)c3)ccc1C)=C2O
InChIInChI=1S/C22H22F2N2O3/c1-13-3-4-14(15-5-6-17(23)18(24)12-15)11-16(13)19-20(27)22(25-21(19)28)7-9-26(29-2)10-8-22/h3-6,11-12,27H,7-10H2,1-2H3,(H,25,28)
InChIKeyGSKMHMGILPBEGM-UHFFFAOYSA-N
XLogP3.74
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 58436512) is 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is CON1CCC2(CC1)NC(=O)C(c1cc(-c3ccc(F)c(F)c3)ccc1C)=C2O.
What is the InChIKey of 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is GSKMHMGILPBEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c1-13-3-4-14(15-5-6-17(23)18(24)12-15)11-16(13)19-20(27)22(25-21(19)28)7-9-26(29-2)10-8-22/h3-6,11-12,27H,7-10H2,1-2H3,(H,25,28).
What are the key properties of 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 400.43 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-difluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58436512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).