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

C22H25FN4O2 — CID 155921953

IUPAC4-[(4-fluoro-3-methoxyphenyl)methyl]-6-(4-pyrazolidin-4-ylphenyl)-4,6-diazaspiro[2.4]heptan-5-one
SMILESCOc1cc(CN2C(=O)N(c3ccc(C4CNNC4)cc3)CC23CC3)ccc1F
InChIInChI=1S/C22H25FN4O2/c1-29-20-10-15(2-7-19(20)23)13-27-21(28)26(14-22(27)8-9-22)18-5-3-16(4-6-18)17-11-24-25-12-17/h2-7,10,17,24-25H,8-9,11-14H2,1H3
InChIKeyFVZOHDGOVYWUIG-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.00
Rot. Bonds5

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

4-[(4-fluoro-3-methoxyphenyl)methyl]-6-(4-pyrazolidin-4-ylphenyl)-4,6-diazaspiro[2.4]heptan-5-one (PubChem CID 155921953) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[(4-fluoro-3-methoxyphenyl)methyl]-6-(4-pyrazolidin-4-ylphenyl)-4,6-diazaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name4-[(4-fluoro-3-methoxyphenyl)methyl]-6-(4-pyrazolidin-4-ylphenyl)-4,6-diazaspiro[2.4]heptan-5-one
PubChem CID155921953
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name4-[(4-fluoro-3-methoxyphenyl)methyl]-6-(4-pyrazolidin-4-ylphenyl)-4,6-diazaspiro[2.4]heptan-5-one
SMILESCOc1cc(CN2C(=O)N(c3ccc(C4CNNC4)cc3)CC23CC3)ccc1F
InChIInChI=1S/C22H25FN4O2/c1-29-20-10-15(2-7-19(20)23)13-27-21(28)26(14-22(27)8-9-22)18-5-3-16(4-6-18)17-11-24-25-12-17/h2-7,10,17,24-25H,8-9,11-14H2,1H3
InChIKeyFVZOHDGOVYWUIG-UHFFFAOYSA-N
XLogP3.00
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-methoxyphenyl)methyl]-6-(4-pyrazolidin-4-ylphenyl)-4,6-diazaspiro[2.4]heptan-5-one?
The IUPAC name of 4-[(4-fluoro-3-methoxyphenyl)methyl]-6-(4-pyrazolidin-4-ylphenyl)-4,6-diazaspiro[2.4]heptan-5-one (CID 155921953) is 4-[(4-fluoro-3-methoxyphenyl)methyl]-6-(4-pyrazolidin-4-ylphenyl)-4,6-diazaspiro[2.4]heptan-5-one.
What is the SMILES notation for 4-[(4-fluoro-3-methoxyphenyl)methyl]-6-(4-pyrazolidin-4-ylphenyl)-4,6-diazaspiro[2.4]heptan-5-one?
The canonical SMILES for 4-[(4-fluoro-3-methoxyphenyl)methyl]-6-(4-pyrazolidin-4-ylphenyl)-4,6-diazaspiro[2.4]heptan-5-one is COc1cc(CN2C(=O)N(c3ccc(C4CNNC4)cc3)CC23CC3)ccc1F.
What is the InChIKey of 4-[(4-fluoro-3-methoxyphenyl)methyl]-6-(4-pyrazolidin-4-ylphenyl)-4,6-diazaspiro[2.4]heptan-5-one?
The InChIKey is FVZOHDGOVYWUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-29-20-10-15(2-7-19(20)23)13-27-21(28)26(14-22(27)8-9-22)18-5-3-16(4-6-18)17-11-24-25-12-17/h2-7,10,17,24-25H,8-9,11-14H2,1H3.
What are the key properties of 4-[(4-fluoro-3-methoxyphenyl)methyl]-6-(4-pyrazolidin-4-ylphenyl)-4,6-diazaspiro[2.4]heptan-5-one?
4-[(4-fluoro-3-methoxyphenyl)methyl]-6-(4-pyrazolidin-4-ylphenyl)-4,6-diazaspiro[2.4]heptan-5-one has a molecular weight of 396.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-methoxyphenyl)methyl]-6-(4-pyrazolidin-4-ylphenyl)-4,6-diazaspiro[2.4]heptan-5-one is sourced from PubChem (CID 155921953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).