[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone

C18H20FN3O2 — CID 110211675

IUPAC[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C3CCC(C3)[C@H]2COc2ccc(F)cc2)cn1
InChIInChI=1S/C18H20FN3O2/c1-21-10-13(9-20-21)18(23)22-15-5-2-12(8-15)17(22)11-24-16-6-3-14(19)4-7-16/h3-4,6-7,9-10,12,15,17H,2,5,8,11H2,1H3/t12?,15?,17-/m1/s1
InChIKeyJLSFLBNUZZPTIR-MWHAMWOXSA-N
MW329.38 g/mol
LogP2.63
Rot. Bonds4

About [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone

[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 110211675) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID110211675
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C3CCC(C3)[C@H]2COc2ccc(F)cc2)cn1
InChIInChI=1S/C18H20FN3O2/c1-21-10-13(9-20-21)18(23)22-15-5-2-12(8-15)17(22)11-24-16-6-3-14(19)4-7-16/h3-4,6-7,9-10,12,15,17H,2,5,8,11H2,1H3/t12?,15?,17-/m1/s1
InChIKeyJLSFLBNUZZPTIR-MWHAMWOXSA-N
XLogP2.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone (CID 110211675) is [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2C3CCC(C3)[C@H]2COc2ccc(F)cc2)cn1.
What is the InChIKey of [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is JLSFLBNUZZPTIR-MWHAMWOXSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-21-10-13(9-20-21)18(23)22-15-5-2-12(8-15)17(22)11-24-16-6-3-14(19)4-7-16/h3-4,6-7,9-10,12,15,17H,2,5,8,11H2,1H3/t12?,15?,17-/m1/s1.
What are the key properties of [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone?
[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 329.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 110211675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).