4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one

C21H25FN2O3 — CID 10317174

IUPAC4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C2(CCCCC2)OC1=O
InChIInChI=1S/C21H25FN2O3/c1-15-18(21(27-20(15)26)9-3-2-4-10-21)19(25)24-13-11-23(12-14-24)17-7-5-16(22)6-8-17/h5-8H,2-4,9-14H2,1H3
InChIKeyLRYFYIPTLIANHG-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.05
Rot. Bonds2

About 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one

4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 10317174) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID10317174
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C2(CCCCC2)OC1=O
InChIInChI=1S/C21H25FN2O3/c1-15-18(21(27-20(15)26)9-3-2-4-10-21)19(25)24-13-11-23(12-14-24)17-7-5-16(22)6-8-17/h5-8H,2-4,9-14H2,1H3
InChIKeyLRYFYIPTLIANHG-UHFFFAOYSA-N
XLogP3.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one (CID 10317174) is 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C2(CCCCC2)OC1=O.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is LRYFYIPTLIANHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-15-18(21(27-20(15)26)9-3-2-4-10-21)19(25)24-13-11-23(12-14-24)17-7-5-16(22)6-8-17/h5-8H,2-4,9-14H2,1H3.
What are the key properties of 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 372.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 10317174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).