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

C25H30FN3O2 — CID 10502409

IUPAC3-benzyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN1CN(Cc2ccccc2)C(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C25H30FN3O2/c1-27-19-29(18-20-6-3-2-4-7-20)24(31)25(27)13-16-28(17-14-25)15-5-8-23(30)21-9-11-22(26)12-10-21/h2-4,6-7,9-12H,5,8,13-19H2,1H3
InChIKeyYKAOMUQLWWJOBI-UHFFFAOYSA-N
MW423.53 g/mol
LogP3.55
Rot. Bonds7

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

3-benzyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10502409) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-benzyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-benzyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10502409
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name3-benzyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN1CN(Cc2ccccc2)C(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C25H30FN3O2/c1-27-19-29(18-20-6-3-2-4-7-20)24(31)25(27)13-16-28(17-14-25)15-5-8-23(30)21-9-11-22(26)12-10-21/h2-4,6-7,9-12H,5,8,13-19H2,1H3
InChIKeyYKAOMUQLWWJOBI-UHFFFAOYSA-N
XLogP3.55
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-benzyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 10502409) is 3-benzyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-benzyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-benzyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one is CN1CN(Cc2ccccc2)C(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 3-benzyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is YKAOMUQLWWJOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-27-19-29(18-20-6-3-2-4-7-20)24(31)25(27)13-16-28(17-14-25)15-5-8-23(30)21-9-11-22(26)12-10-21/h2-4,6-7,9-12H,5,8,13-19H2,1H3.
What are the key properties of 3-benzyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-benzyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 423.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10502409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).