8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one

C27H24F3N3O — CID 58949978

IUPAC8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C(Nc2ccc(F)c(F)c2)C2(CCN(Cc3ccccc3)CC2)N1c1cccc(F)c1
InChIInChI=1S/C27H24F3N3O/c28-20-7-4-8-22(15-20)33-26(34)17-25(31-21-9-10-23(29)24(30)16-21)27(33)11-13-32(14-12-27)18-19-5-2-1-3-6-19/h1-10,15-17,31H,11-14,18H2
InChIKeyXELRMICNYVGXSY-UHFFFAOYSA-N
MW463.50 g/mol
LogP5.48
Rot. Bonds5

About 8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one

8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 58949978) has the molecular formula C27H24F3N3O and a molecular weight of 463.50 g/mol. Its IUPAC name is 8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID58949978
Molecular FormulaC27H24F3N3O
Molecular Weight463.50 g/mol
Exact Mass463.19
IUPAC Name8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C(Nc2ccc(F)c(F)c2)C2(CCN(Cc3ccccc3)CC2)N1c1cccc(F)c1
InChIInChI=1S/C27H24F3N3O/c28-20-7-4-8-22(15-20)33-26(34)17-25(31-21-9-10-23(29)24(30)16-21)27(33)11-13-32(14-12-27)18-19-5-2-1-3-6-19/h1-10,15-17,31H,11-14,18H2
InChIKeyXELRMICNYVGXSY-UHFFFAOYSA-N
XLogP5.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 58949978) is 8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one is O=C1C=C(Nc2ccc(F)c(F)c2)C2(CCN(Cc3ccccc3)CC2)N1c1cccc(F)c1.
What is the InChIKey of 8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is XELRMICNYVGXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O/c28-20-7-4-8-22(15-20)33-26(34)17-25(31-21-9-10-23(29)24(30)16-21)27(33)11-13-32(14-12-27)18-19-5-2-1-3-6-19/h1-10,15-17,31H,11-14,18H2.
What are the key properties of 8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one?
8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 463.50 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58949978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).