8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one

C21H22FN3O — CID 118209214

IUPAC8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
SMILESCc1cc(N2C=NC(=O)C23CCN(Cc2ccccc2)CC3)ccc1F
InChIInChI=1S/C21H22FN3O/c1-16-13-18(7-8-19(16)22)25-15-23-20(26)21(25)9-11-24(12-10-21)14-17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3
InChIKeyCPKYKMXDAGSVPP-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.54
Rot. Bonds3

About 8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one

8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one (PubChem CID 118209214) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
PubChem CID118209214
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
SMILESCc1cc(N2C=NC(=O)C23CCN(Cc2ccccc2)CC3)ccc1F
InChIInChI=1S/C21H22FN3O/c1-16-13-18(7-8-19(16)22)25-15-23-20(26)21(25)9-11-24(12-10-21)14-17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3
InChIKeyCPKYKMXDAGSVPP-UHFFFAOYSA-N
XLogP3.54
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
CID 18801217
1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
CID 170115088
1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile
CID 70261851
1-benzyl-4-(4-chlorophenyl)-4-fluoropiperidine
CID 18675820
9-benzyl-1-(4-fluoro-3-methylbenzoyl)-1,9-diazaspiro[4.5]decan-10-one
CID 162625491
1,8-dibenzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143670
ethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate
CID 66738073
4-amino-8-benzyl-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 58949885
1-benzyl-4-(2,5-difluorophenyl)piperidin-4-amine
CID 164862876
1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398755
1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495875
8-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 22022233

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one (CID 118209214) is 8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one is Cc1cc(N2C=NC(=O)C23CCN(Cc2ccccc2)CC3)ccc1F.
What is the InChIKey of 8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The InChIKey is CPKYKMXDAGSVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-16-13-18(7-8-19(16)22)25-15-23-20(26)21(25)9-11-24(12-10-21)14-17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of 8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one has a molecular weight of 351.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 118209214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).