3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile

C18H20FN3O2 — CID 23770567

IUPAC3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile
SMILESCCN1CCC2(CC1)C(C#N)=C(N)OC2C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O2/c1-2-22-9-7-18(8-10-22)14(11-20)17(21)24-16(18)15(23)12-3-5-13(19)6-4-12/h3-6,16H,2,7-10,21H2,1H3
InChIKeyKXKMHRJJHYVGTJ-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.20
Rot. Bonds3

About 3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile

3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile (PubChem CID 23770567) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile.

Molecular Properties

Compound Name3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile
PubChem CID23770567
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile
SMILESCCN1CCC2(CC1)C(C#N)=C(N)OC2C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O2/c1-2-22-9-7-18(8-10-22)14(11-20)17(21)24-16(18)15(23)12-3-5-13(19)6-4-12/h3-6,16H,2,7-10,21H2,1H3
InChIKeyKXKMHRJJHYVGTJ-UHFFFAOYSA-N
XLogP2.20
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone
CID 6542937
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile
CID 3020042
4-cyano-N-(1-ethylpiperidin-4-yl)benzamide
CID 9091097
ethyl 2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate
CID 19772086
(1-ethylpiperidin-4-yl) 4-aminobenzoate
CID 3060683
5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile
CID 132567376
(4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone
CID 135068718
1-[6-[4-(4-fluorobenzoyl)piperidin-1-yl]hexyl]-2-methylguanidine
CID 139798430
1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile
CID 5117938
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-fluorobenzamide
CID 112991677
(2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile
CID 716395

Frequently Asked Questions

What is the IUPAC name of 3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile?
The IUPAC name of 3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile (CID 23770567) is 3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile.
What is the SMILES notation for 3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile?
The canonical SMILES for 3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile is CCN1CCC2(CC1)C(C#N)=C(N)OC2C(=O)c1ccc(F)cc1.
What is the InChIKey of 3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile?
The InChIKey is KXKMHRJJHYVGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-2-22-9-7-18(8-10-22)14(11-20)17(21)24-16(18)15(23)12-3-5-13(19)6-4-12/h3-6,16H,2,7-10,21H2,1H3.
What are the key properties of 3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile?
3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile has a molecular weight of 329.38 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-ethyl-1-(4-fluorobenzoyl)-2-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonitrile is sourced from PubChem (CID 23770567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).