4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one

C22H21FN4O2 — CID 139532433

IUPAC4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one
SMILESCOc1cc(F)cc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CC3)c1
InChIInChI=1S/C22H21FN4O2/c1-29-20-9-15(8-18(23)10-20)13-27-21(28)26(14-22(27)6-7-22)19-4-2-16(3-5-19)17-11-24-25-12-17/h2-5,8-12H,6-7,13-14H2,1H3,(H,24,25)
InChIKeyJFSRBPJJCNEKDZ-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.20
Rot. Bonds5

About 4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one

4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one (PubChem CID 139532433) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one
PubChem CID139532433
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one
SMILESCOc1cc(F)cc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CC3)c1
InChIInChI=1S/C22H21FN4O2/c1-29-20-9-15(8-18(23)10-20)13-27-21(28)26(14-22(27)6-7-22)19-4-2-16(3-5-19)17-11-24-25-12-17/h2-5,8-12H,6-7,13-14H2,1H3,(H,24,25)
InChIKeyJFSRBPJJCNEKDZ-UHFFFAOYSA-N
XLogP4.20
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one?
The IUPAC name of 4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one (CID 139532433) is 4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one.
What is the SMILES notation for 4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one?
The canonical SMILES for 4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one is COc1cc(F)cc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CC3)c1.
What is the InChIKey of 4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one?
The InChIKey is JFSRBPJJCNEKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-29-20-9-15(8-18(23)10-20)13-27-21(28)26(14-22(27)6-7-22)19-4-2-16(3-5-19)17-11-24-25-12-17/h2-5,8-12H,6-7,13-14H2,1H3,(H,24,25).
What are the key properties of 4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one?
4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one has a molecular weight of 392.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one is sourced from PubChem (CID 139532433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).