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

C20H28FN3O2 — CID 10498808

IUPAC3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C20H28FN3O2/c1-3-24-15-22(2)20(19(24)26)10-13-23(14-11-20)12-4-5-18(25)16-6-8-17(21)9-7-16/h6-9H,3-5,10-15H2,1-2H3
InChIKeyWJBBMYMKZHOFID-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.37
Rot. Bonds6

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

3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10498808) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10498808
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C20H28FN3O2/c1-3-24-15-22(2)20(19(24)26)10-13-23(14-11-20)12-4-5-18(25)16-6-8-17(21)9-7-16/h6-9H,3-5,10-15H2,1-2H3
InChIKeyWJBBMYMKZHOFID-UHFFFAOYSA-N
XLogP2.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-butyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10810380
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 15121349
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
4-butyl-5-ethyl-9-[4-(4-fluorophenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 20521999
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)-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
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
4-ethyl-9-[(4-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155837858
2-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl]-N,N-dimethylpropanamide
CID 56992514
N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carboxamide;hydrochloride
CID 70382049
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 10498808) is 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one is CCN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is WJBBMYMKZHOFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-3-24-15-22(2)20(19(24)26)10-13-23(14-11-20)12-4-5-18(25)16-6-8-17(21)9-7-16/h6-9H,3-5,10-15H2,1-2H3.
What are the key properties of 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 361.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10498808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).