[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H23FN4O2 — CID 142536135

IUPAC[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CC(C3)C[C@H]2COc2ccc(F)cc2)c1
InChIInChI=1S/C23H23FN4O2/c1-15-2-7-22(28-25-8-9-26-28)21(10-15)23(29)27-18-11-16(12-18)13-19(27)14-30-20-5-3-17(24)4-6-20/h2-10,16,18-19H,11-14H2,1H3/t16?,18?,19-/m0/s1
InChIKeyAFOUSXDOXCJQFA-KVZIAJEVSA-N
MW406.46 g/mol
LogP3.79
Rot. Bonds5

About [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 142536135) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID142536135
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CC(C3)C[C@H]2COc2ccc(F)cc2)c1
InChIInChI=1S/C23H23FN4O2/c1-15-2-7-22(28-25-8-9-26-28)21(10-15)23(29)27-18-11-16(12-18)13-19(27)14-30-20-5-3-17(24)4-6-20/h2-10,16,18-19H,11-14H2,1H3/t16?,18?,19-/m0/s1
InChIKeyAFOUSXDOXCJQFA-KVZIAJEVSA-N
XLogP3.79
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 130318673
(4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid
CID 118020596
[2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90412085
ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate
CID 131734767
[6-[(4-fluoro-3-methylphenoxy)methyl]-3-methyl-1,4-oxazepan-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;methane
CID 157459088
[3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964000
[2-(hydroxymethyl)-2,4-dihydro-1,3-oxazin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 151924765
[5-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 86305752
1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane
CID 144775289
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 144913712
[(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 151352365
[2-(hydroxymethyl)-5-methyl-1,3-oxazolidin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020540

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 142536135) is [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C3CC(C3)C[C@H]2COc2ccc(F)cc2)c1.
What is the InChIKey of [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is AFOUSXDOXCJQFA-KVZIAJEVSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-15-2-7-22(28-25-8-9-26-28)21(10-15)23(29)27-18-11-16(12-18)13-19(27)14-30-20-5-3-17(24)4-6-20/h2-10,16,18-19H,11-14H2,1H3/t16?,18?,19-/m0/s1.
What are the key properties of [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 406.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 142536135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).