5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one

C27H28FN3O2 — CID 118619965

IUPAC5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one
SMILESO=C(C1CC1)N1CCC(CC2C(=O)C3(C=C2c2ccc(-c4ccc(F)cc4)cc2)NN3)CC1
InChIInChI=1S/C27H28FN3O2/c28-22-9-7-19(8-10-22)18-1-3-20(4-2-18)24-16-27(29-30-27)25(32)23(24)15-17-11-13-31(14-12-17)26(33)21-5-6-21/h1-4,7-10,16-17,21,23,29-30H,5-6,11-15H2
InChIKeyMFJYWSHSBGFSNC-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.92
Rot. Bonds5

About 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one

5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one (PubChem CID 118619965) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one.

Molecular Properties

Compound Name5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one
PubChem CID118619965
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one
SMILESO=C(C1CC1)N1CCC(CC2C(=O)C3(C=C2c2ccc(-c4ccc(F)cc4)cc2)NN3)CC1
InChIInChI=1S/C27H28FN3O2/c28-22-9-7-19(8-10-22)18-1-3-20(4-2-18)24-16-27(29-30-27)25(32)23(24)15-17-11-13-31(14-12-17)26(33)21-5-6-21/h1-4,7-10,16-17,21,23,29-30H,5-6,11-15H2
InChIKeyMFJYWSHSBGFSNC-UHFFFAOYSA-N
XLogP3.92
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 95797494
cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579825
cyclopropyl-[4-[(2R)-2-(4-fluorophenyl)azetidine-1-carbonyl]piperidin-1-yl]methanone
CID 97149488
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one
CID 56941645
cyclopropyl-[3-[[2-[4-(4-fluorophenyl)-2-methylphenyl]-5-methylimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66804039
1-(cyclopropanecarbonyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid
CID 46213192
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579862
cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579861
cyclopropyl-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]pyrrolidin-1-yl]methanone
CID 162389674
[(1R,3R)-3-aminocyclopentyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 124699739
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579624
(3-aminocyclopentyl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119758474

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one?
The IUPAC name of 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one (CID 118619965) is 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one.
What is the SMILES notation for 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one?
The canonical SMILES for 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one is O=C(C1CC1)N1CCC(CC2C(=O)C3(C=C2c2ccc(-c4ccc(F)cc4)cc2)NN3)CC1.
What is the InChIKey of 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one?
The InChIKey is MFJYWSHSBGFSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c28-22-9-7-19(8-10-22)18-1-3-20(4-2-18)24-16-27(29-30-27)25(32)23(24)15-17-11-13-31(14-12-17)26(33)21-5-6-21/h1-4,7-10,16-17,21,23,29-30H,5-6,11-15H2.
What are the key properties of 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one?
5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one has a molecular weight of 445.54 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-[4-(4-fluorophenyl)phenyl]-1,2-diazaspiro[2.4]hept-6-en-4-one is sourced from PubChem (CID 118619965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).