4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one

C22H26FN3O — CID 42843935

IUPAC4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC1NC2(CCN(Cc3cccc(F)c3)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H26FN3O/c1-17-21(27)26(16-18-6-3-2-4-7-18)22(24-17)10-12-25(13-11-22)15-19-8-5-9-20(23)14-19/h2-9,14,17,24H,10-13,15-16H2,1H3
InChIKeyYRUNVEIHFKATDK-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.14
Rot. Bonds4

About 4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one

4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 42843935) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID42843935
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC1NC2(CCN(Cc3cccc(F)c3)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H26FN3O/c1-17-21(27)26(16-18-6-3-2-4-7-18)22(24-17)10-12-25(13-11-22)15-19-8-5-9-20(23)14-19/h2-9,14,17,24H,10-13,15-16H2,1H3
InChIKeyYRUNVEIHFKATDK-UHFFFAOYSA-N
XLogP3.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145891
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
8-benzoyl-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823935
(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145886
8-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823164
1-[(3-fluorophenyl)methyl]-3,6,6-trimethylpiperazine-2,5-dione
CID 64875476
(2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93145823
1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495875
9-[(3-fluorophenyl)methyl]-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131656960
(5S)-9-[(3-fluorophenyl)methyl]-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97392268
3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione
CID 14479853
2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 51070876

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 42843935) is 4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one is CC1NC2(CCN(Cc3cccc(F)c3)CC2)N(Cc2ccccc2)C1=O.
What is the InChIKey of 4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is YRUNVEIHFKATDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-17-21(27)26(16-18-6-3-2-4-7-18)22(24-17)10-12-25(13-11-22)15-19-8-5-9-20(23)14-19/h2-9,14,17,24H,10-13,15-16H2,1H3.
What are the key properties of 4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 367.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 42843935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).