2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C24H26FN3O3 — CID 42844768

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCC2(CC1)OCCO2)N1N=C(c2ccccc2F)CC1c1ccccc1
InChIInChI=1S/C24H26FN3O3/c25-20-9-5-4-8-19(20)21-16-22(18-6-2-1-3-7-18)28(26-21)23(29)17-27-12-10-24(11-13-27)30-14-15-31-24/h1-9,22H,10-17H2
InChIKeyNRBXQNOYSKWXIJ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.34
Rot. Bonds4

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 42844768) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID42844768
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCC2(CC1)OCCO2)N1N=C(c2ccccc2F)CC1c1ccccc1
InChIInChI=1S/C24H26FN3O3/c25-20-9-5-4-8-19(20)21-16-22(18-6-2-1-3-7-18)28(26-21)23(29)17-27-12-10-24(11-13-27)30-14-15-31-24/h1-9,22H,10-17H2
InChIKeyNRBXQNOYSKWXIJ-UHFFFAOYSA-N
XLogP3.34
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 42844768) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CN1CCC2(CC1)OCCO2)N1N=C(c2ccccc2F)CC1c1ccccc1.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is NRBXQNOYSKWXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c25-20-9-5-4-8-19(20)21-16-22(18-6-2-1-3-7-18)28(26-21)23(29)17-27-12-10-24(11-13-27)30-14-15-31-24/h1-9,22H,10-17H2.
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 423.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 42844768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).