4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one

C23H23F2N3O3 — CID 24987589

IUPAC4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one
SMILESCOCc1ccc(C2=NC3(CCCC3)N(C(=O)CNc3cc(F)cc(F)c3)C2=O)cc1
InChIInChI=1S/C23H23F2N3O3/c1-31-14-15-4-6-16(7-5-15)21-22(30)28(23(27-21)8-2-3-9-23)20(29)13-26-19-11-17(24)10-18(25)12-19/h4-7,10-12,26H,2-3,8-9,13-14H2,1H3
InChIKeyFICOOETXOCHGLI-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.65
Rot. Bonds6

About 4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one

4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one (PubChem CID 24987589) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one.

Molecular Properties

Compound Name4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one
PubChem CID24987589
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one
SMILESCOCc1ccc(C2=NC3(CCCC3)N(C(=O)CNc3cc(F)cc(F)c3)C2=O)cc1
InChIInChI=1S/C23H23F2N3O3/c1-31-14-15-4-6-16(7-5-15)21-22(30)28(23(27-21)8-2-3-9-23)20(29)13-26-19-11-17(24)10-18(25)12-19/h4-7,10-12,26H,2-3,8-9,13-14H2,1H3
InChIKeyFICOOETXOCHGLI-UHFFFAOYSA-N
XLogP3.65
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one?
The IUPAC name of 4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one (CID 24987589) is 4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one.
What is the SMILES notation for 4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one?
The canonical SMILES for 4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one is COCc1ccc(C2=NC3(CCCC3)N(C(=O)CNc3cc(F)cc(F)c3)C2=O)cc1.
What is the InChIKey of 4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one?
The InChIKey is FICOOETXOCHGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-31-14-15-4-6-16(7-5-15)21-22(30)28(23(27-21)8-2-3-9-23)20(29)13-26-19-11-17(24)10-18(25)12-19/h4-7,10-12,26H,2-3,8-9,13-14H2,1H3.
What are the key properties of 4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one?
4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one has a molecular weight of 427.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluoroanilino)acetyl]-2-[4-(methoxymethyl)phenyl]-1,4-diazaspiro[4.4]non-1-en-3-one is sourced from PubChem (CID 24987589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).