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

C27H26FN3O — CID 58950001

IUPAC4-anilino-8-benzyl-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C(Nc2ccccc2)C2(CCN(Cc3ccccc3)CC2)N1c1cccc(F)c1
InChIInChI=1S/C27H26FN3O/c28-22-10-7-13-24(18-22)31-26(32)19-25(29-23-11-5-2-6-12-23)27(31)14-16-30(17-15-27)20-21-8-3-1-4-9-21/h1-13,18-19,29H,14-17,20H2
InChIKeyDFEQCFXDKFFLQJ-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.20
Rot. Bonds5

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

4-anilino-8-benzyl-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 58950001) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-anilino-8-benzyl-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-anilino-8-benzyl-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID58950001
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name4-anilino-8-benzyl-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C(Nc2ccccc2)C2(CCN(Cc3ccccc3)CC2)N1c1cccc(F)c1
InChIInChI=1S/C27H26FN3O/c28-22-10-7-13-24(18-22)31-26(32)19-25(29-23-11-5-2-6-12-23)27(31)14-16-30(17-15-27)20-21-8-3-1-4-9-21/h1-13,18-19,29H,14-17,20H2
InChIKeyDFEQCFXDKFFLQJ-UHFFFAOYSA-N
XLogP5.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-benzyl-4-(3,4-difluoroanilino)-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58949978
2-[8-benzyl-1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 134540380
N-[1-benzyl-4-(3-fluoroanilino)piperidin-4-yl]formamide
CID 174895118
1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495875
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
8-benzyl-N-(3-fluorophenyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50757913
4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42843935
N-[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]acetamide
CID 68830269
4-amino-8-benzyl-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 58949885
4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7546934
2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 134540480
4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 136592841

Frequently Asked Questions

What is the IUPAC name of 4-anilino-8-benzyl-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-anilino-8-benzyl-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 58950001) is 4-anilino-8-benzyl-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-anilino-8-benzyl-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-anilino-8-benzyl-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one is O=C1C=C(Nc2ccccc2)C2(CCN(Cc3ccccc3)CC2)N1c1cccc(F)c1.
What is the InChIKey of 4-anilino-8-benzyl-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is DFEQCFXDKFFLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O/c28-22-10-7-13-24(18-22)31-26(32)19-25(29-23-11-5-2-6-12-23)27(31)14-16-30(17-15-27)20-21-8-3-1-4-9-21/h1-13,18-19,29H,14-17,20H2.
What are the key properties of 4-anilino-8-benzyl-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one?
4-anilino-8-benzyl-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 427.52 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-8-benzyl-1-(3-fluorophenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58950001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).