1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone

C18H21FN4O4 — CID 99979037

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone
SMILESO=C(c1cn(C[C@H](O)c2ccccc2F)nn1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H21FN4O4/c19-14-4-2-1-3-13(14)16(24)12-23-11-15(20-21-23)17(25)22-7-5-18(6-8-22)26-9-10-27-18/h1-4,11,16,24H,5-10,12H2/t16-/m0/s1
InChIKeyBWZKWLWHTJPYAU-INIZCTEOSA-N
MW376.39 g/mol
LogP1.13
Rot. Bonds4

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone (PubChem CID 99979037) has the molecular formula C18H21FN4O4 and a molecular weight of 376.39 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone
PubChem CID99979037
Molecular FormulaC18H21FN4O4
Molecular Weight376.39 g/mol
Exact Mass376.15
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone
SMILESO=C(c1cn(C[C@H](O)c2ccccc2F)nn1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H21FN4O4/c19-14-4-2-1-3-13(14)16(24)12-23-11-15(20-21-23)17(25)22-7-5-18(6-8-22)26-9-10-27-18/h1-4,11,16,24H,5-10,12H2/t16-/m0/s1
InChIKeyBWZKWLWHTJPYAU-INIZCTEOSA-N
XLogP1.13
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone (CID 99979037) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone is O=C(c1cn(C[C@H](O)c2ccccc2F)nn1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone?
The InChIKey is BWZKWLWHTJPYAU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21FN4O4/c19-14-4-2-1-3-13(14)16(24)12-23-11-15(20-21-23)17(25)22-7-5-18(6-8-22)26-9-10-27-18/h1-4,11,16,24H,5-10,12H2/t16-/m0/s1.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone has a molecular weight of 376.39 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone is sourced from PubChem (CID 99979037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).