1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone

C17H18FN3O3 — CID 35436856

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccc(F)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H18FN3O3/c18-13-3-1-12(2-4-13)15-14(11-19-20-15)16(22)21-7-5-17(6-8-21)23-9-10-24-17/h1-4,11H,5-10H2,(H,19,20)
InChIKeyOOPFLFRVGSCIDA-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.19
Rot. Bonds2

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone (PubChem CID 35436856) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
PubChem CID35436856
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccc(F)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H18FN3O3/c18-13-3-1-12(2-4-13)15-14(11-19-20-15)16(22)21-7-5-17(6-8-21)23-9-10-24-17/h1-4,11H,5-10H2,(H,19,20)
InChIKeyOOPFLFRVGSCIDA-UHFFFAOYSA-N
XLogP2.19
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone (CID 35436856) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone is O=C(c1cn[nH]c1-c1ccc(F)cc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The InChIKey is OOPFLFRVGSCIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-13-3-1-12(2-4-13)15-14(11-19-20-15)16(22)21-7-5-17(6-8-21)23-9-10-24-17/h1-4,11H,5-10H2,(H,19,20).
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone has a molecular weight of 331.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 35436856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).