2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one

C18H26F3N3O2 — CID 72885206

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCc1noc(C)c1CN1CC2(CCN(CCCC(F)(F)F)CC2)CC1=O
InChIInChI=1S/C18H26F3N3O2/c1-13-15(14(2)26-22-13)11-24-12-17(10-16(24)25)5-8-23(9-6-17)7-3-4-18(19,20)21/h3-12H2,1-2H3
InChIKeyXMQCMZLNJHMYFL-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.45
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 72885206) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one
PubChem CID72885206
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCc1noc(C)c1CN1CC2(CCN(CCCC(F)(F)F)CC2)CC1=O
InChIInChI=1S/C18H26F3N3O2/c1-13-15(14(2)26-22-13)11-24-12-17(10-16(24)25)5-8-23(9-6-17)7-3-4-18(19,20)21/h3-12H2,1-2H3
InChIKeyXMQCMZLNJHMYFL-UHFFFAOYSA-N
XLogP3.45
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-Dimethyl-1,2-oxazol-4-yl)-[2-(2-methylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 3234303
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-methyl-N-propylpiperidine-3-carboxamide
CID 46942636
(3,5-Dimethyl-4-isoxazolyl)(1-pyrrolidinyl)methanone
CID 2798231
(3,5-dimethyl-1,2-oxazol-4-yl)-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3233198
7-(2,2-Dimethylpropyl)-2-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45218508
1-[1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-3-ethylimidazolidin-2-one
CID 53598235
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-sulfamoylpiperidine-4-carboxamide
CID 75461079
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-(2-methylpropyl)piperidine-2-carboxamide
CID 75462159
Cyclopropyl-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 118738838
2-Cyclopropyl-1-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 118739672
4-[[2-(Cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 118742466
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one
CID 118742819

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one (CID 72885206) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one is Cc1noc(C)c1CN1CC2(CCN(CCCC(F)(F)F)CC2)CC1=O.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is XMQCMZLNJHMYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-13-15(14(2)26-22-13)11-24-12-17(10-16(24)25)5-8-23(9-6-17)7-3-4-18(19,20)21/h3-12H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 373.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 72885206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).