5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane

C27H30FN3 — CID 143857795

IUPAC5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane
SMILESC=C1N(C(C)c2ccc(F)cc2)CCCC12CC2c1ccc(-n2cnc(C)c2)c(C)c1
InChIInChI=1S/C27H30FN3/c1-18-14-23(8-11-26(18)30-16-19(2)29-17-30)25-15-27(25)12-5-13-31(21(27)4)20(3)22-6-9-24(28)10-7-22/h6-11,14,16-17,20,25H,4-5,12-13,15H2,1-3H3
InChIKeyOTFYUKGHHRHKOP-UHFFFAOYSA-N
MW415.56 g/mol
LogP6.47
Rot. Bonds4

About 5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane

5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane (PubChem CID 143857795) has the molecular formula C27H30FN3 and a molecular weight of 415.56 g/mol. Its IUPAC name is 5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane.

Molecular Properties

Compound Name5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane
PubChem CID143857795
Molecular FormulaC27H30FN3
Molecular Weight415.56 g/mol
Exact Mass415.24
IUPAC Name5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane
SMILESC=C1N(C(C)c2ccc(F)cc2)CCCC12CC2c1ccc(-n2cnc(C)c2)c(C)c1
InChIInChI=1S/C27H30FN3/c1-18-14-23(8-11-26(18)30-16-19(2)29-17-30)25-15-27(25)12-5-13-31(21(27)4)20(3)22-6-9-24(28)10-7-22/h6-11,14,16-17,20,25H,4-5,12-13,15H2,1-3H3
InChIKeyOTFYUKGHHRHKOP-UHFFFAOYSA-N
XLogP6.47
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
CID 58122343
2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol
CID 70259264
6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
CID 58122408
6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
CID 58122323
7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one
CID 58122325
1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one
CID 58122446
8-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
CID 42633863
(4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane
CID 157215882
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;hydrate;hydrobromide
CID 16725527
2-[1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one
CID 58218038
(8S)-8-fluoro-8-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine
CID 58259748
8-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-[1-(4-methylphenyl)ethyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine
CID 143815702

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane?
The IUPAC name of 5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane (CID 143857795) is 5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane.
What is the SMILES notation for 5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane?
The canonical SMILES for 5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane is C=C1N(C(C)c2ccc(F)cc2)CCCC12CC2c1ccc(-n2cnc(C)c2)c(C)c1.
What is the InChIKey of 5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane?
The InChIKey is OTFYUKGHHRHKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3/c1-18-14-23(8-11-26(18)30-16-19(2)29-17-30)25-15-27(25)12-5-13-31(21(27)4)20(3)22-6-9-24(28)10-7-22/h6-11,14,16-17,20,25H,4-5,12-13,15H2,1-3H3.
What are the key properties of 5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane?
5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane has a molecular weight of 415.56 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane is sourced from PubChem (CID 143857795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).