1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone

C20H25FN4O2 — CID 110142133

IUPAC1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone
SMILESCN(c1ccc(F)cc1)C1COC2(CCN(C(=O)Cn3cccn3)CC2)C1
InChIInChI=1S/C20H25FN4O2/c1-23(17-5-3-16(21)4-6-17)18-13-20(27-15-18)7-11-24(12-8-20)19(26)14-25-10-2-9-22-25/h2-6,9-10,18H,7-8,11-15H2,1H3
InChIKeyMLACFZOGQVWKEV-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.31
Rot. Bonds4

About 1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone

1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone (PubChem CID 110142133) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone
PubChem CID110142133
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Name1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone
SMILESCN(c1ccc(F)cc1)C1COC2(CCN(C(=O)Cn3cccn3)CC2)C1
InChIInChI=1S/C20H25FN4O2/c1-23(17-5-3-16(21)4-6-17)18-13-20(27-15-18)7-11-24(12-8-20)19(26)14-25-10-2-9-22-25/h2-6,9-10,18H,7-8,11-15H2,1H3
InChIKeyMLACFZOGQVWKEV-UHFFFAOYSA-N
XLogP2.31
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone (CID 110142133) is 1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone is CN(c1ccc(F)cc1)C1COC2(CCN(C(=O)Cn3cccn3)CC2)C1.
What is the InChIKey of 1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone?
The InChIKey is MLACFZOGQVWKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-23(17-5-3-16(21)4-6-17)18-13-20(27-15-18)7-11-24(12-8-20)19(26)14-25-10-2-9-22-25/h2-6,9-10,18H,7-8,11-15H2,1H3.
What are the key properties of 1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone?
1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone has a molecular weight of 372.44 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 110142133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).