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

C28H36FN3O2 — CID 15121349

IUPAC8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C28H36FN3O2/c1-22(2)14-18-31-21-32(25-7-4-3-5-8-25)28(27(31)34)15-19-30(20-16-28)17-6-9-26(33)23-10-12-24(29)13-11-23/h3-5,7-8,10-13,22H,6,9,14-21H2,1-2H3
InChIKeyZMEQPYVPTDYEEM-UHFFFAOYSA-N
MW465.61 g/mol
LogP4.98
Rot. Bonds9

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

8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 15121349) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID15121349
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC Name8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C28H36FN3O2/c1-22(2)14-18-31-21-32(25-7-4-3-5-8-25)28(27(31)34)15-19-30(20-16-28)17-6-9-26(33)23-10-12-24(29)13-11-23/h3-5,7-8,10-13,22H,6,9,14-21H2,1-2H3
InChIKeyZMEQPYVPTDYEEM-UHFFFAOYSA-N
XLogP4.98
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)
CID 71813919
3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10498808
3-butyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10810380
3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
CID 66652156
N'-[2-[2-[2-[2-[2-[2-[2-[[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide
CID 170135691
8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 157224254
2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 5194401
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)
CID 71814079
2-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl]-N,N-dimethylpropanamide
CID 56992514
8-ethyl-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 20616820
N-[(4-fluorophenyl)methyl]-2-[8-(3-methylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 5012251

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 15121349) is 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(C)CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is ZMEQPYVPTDYEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-22(2)14-18-31-21-32(25-7-4-3-5-8-25)28(27(31)34)15-19-30(20-16-28)17-6-9-26(33)23-10-12-24(29)13-11-23/h3-5,7-8,10-13,22H,6,9,14-21H2,1-2H3.
What are the key properties of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 465.61 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 15121349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).