6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one

C24H29FN4O2 — CID 155921947

IUPAC6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one
SMILESCCc1cc(N2CC3(CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1
InChIInChI=1S/C24H29FN4O2/c1-3-17-10-20(4-5-22(17)18-12-26-27-13-18)28-15-24(6-7-24)29(23(28)30)14-16-8-19(25)11-21(9-16)31-2/h4-5,8-11,18,26-27H,3,6-7,12-15H2,1-2H3
InChIKeyHSIGEFQTJFDPEV-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.56
Rot. Bonds6

About 6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one

6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one (PubChem CID 155921947) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one
PubChem CID155921947
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one
SMILESCCc1cc(N2CC3(CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1
InChIInChI=1S/C24H29FN4O2/c1-3-17-10-20(4-5-22(17)18-12-26-27-13-18)28-15-24(6-7-24)29(23(28)30)14-16-8-19(25)11-21(9-16)31-2/h4-5,8-11,18,26-27H,3,6-7,12-15H2,1-2H3
InChIKeyHSIGEFQTJFDPEV-UHFFFAOYSA-N
XLogP3.56
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one?
The IUPAC name of 6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one (CID 155921947) is 6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one.
What is the SMILES notation for 6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one?
The canonical SMILES for 6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one is CCc1cc(N2CC3(CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1.
What is the InChIKey of 6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one?
The InChIKey is HSIGEFQTJFDPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-3-17-10-20(4-5-22(17)18-12-26-27-13-18)28-15-24(6-7-24)29(23(28)30)14-16-8-19(25)11-21(9-16)31-2/h4-5,8-11,18,26-27H,3,6-7,12-15H2,1-2H3.
What are the key properties of 6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one?
6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one has a molecular weight of 424.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluoro-5-methoxyphenyl)methyl]-4,6-diazaspiro[2.4]heptan-5-one is sourced from PubChem (CID 155921947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).