2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol

C27H30FN3O2 — CID 70259264

IUPAC2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol
SMILESC=C1N(C(CO)c2ccc(F)cc2)CCCC12CC2c1ccc(-n2cnc(C)c2)c(OC)c1
InChIInChI=1S/C27H30FN3O2/c1-18-15-30(17-29-18)24-10-7-21(13-26(24)33-3)23-14-27(23)11-4-12-31(19(27)2)25(16-32)20-5-8-22(28)9-6-20/h5-10,13,15,17,23,25,32H,2,4,11-12,14,16H2,1,3H3
InChIKeyMKMQYQCTYCRRMS-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.15
Rot. Bonds6

About 2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol

2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol (PubChem CID 70259264) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol
PubChem CID70259264
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol
SMILESC=C1N(C(CO)c2ccc(F)cc2)CCCC12CC2c1ccc(-n2cnc(C)c2)c(OC)c1
InChIInChI=1S/C27H30FN3O2/c1-18-15-30(17-29-18)24-10-7-21(13-26(24)33-3)23-14-27(23)11-4-12-31(19(27)2)25(16-32)20-5-8-22(28)9-6-20/h5-10,13,15,17,23,25,32H,2,4,11-12,14,16H2,1,3H3
InChIKeyMKMQYQCTYCRRMS-UHFFFAOYSA-N
XLogP5.15
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane
CID 143857795
2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol
CID 70256794
5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70271455
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
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
1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961743
(3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170833
(E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol
CID 143987407
dichloromethane;1-[1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one;1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]piperidin-2-one
CID 158230054
6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
CID 58122343
(3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170860

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol?
The IUPAC name of 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) is 2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol?
The canonical SMILES for 2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol is C=C1N(C(CO)c2ccc(F)cc2)CCCC12CC2c1ccc(-n2cnc(C)c2)c(OC)c1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol?
The InChIKey is MKMQYQCTYCRRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-18-15-30(17-29-18)24-10-7-21(13-26(24)33-3)23-14-27(23)11-4-12-31(19(27)2)25(16-32)20-5-8-22(28)9-6-20/h5-10,13,15,17,23,25,32H,2,4,11-12,14,16H2,1,3H3.
What are the key properties of 2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol?
2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol has a molecular weight of 447.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol is sourced from PubChem (CID 70259264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).