3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C21H26FN3O — CID 16673792

IUPAC3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESC=CCn1cc(CN2C3CCC2CC(O)(c2cccc(F)c2)C3)c(C)n1
InChIInChI=1S/C21H26FN3O/c1-3-9-24-13-16(15(2)23-24)14-25-19-7-8-20(25)12-21(26,11-19)17-5-4-6-18(22)10-17/h3-6,10,13,19-20,26H,1,7-9,11-12,14H2,2H3
InChIKeyBWWLLJJLWNEWRW-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.53
Rot. Bonds5

About 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 16673792) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID16673792
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESC=CCn1cc(CN2C3CCC2CC(O)(c2cccc(F)c2)C3)c(C)n1
InChIInChI=1S/C21H26FN3O/c1-3-9-24-13-16(15(2)23-24)14-25-19-7-8-20(25)12-21(26,11-19)17-5-4-6-18(22)10-17/h3-6,10,13,19-20,26H,1,7-9,11-12,14H2,2H3
InChIKeyBWWLLJJLWNEWRW-UHFFFAOYSA-N
XLogP3.53
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 16673792) is 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is C=CCn1cc(CN2C3CCC2CC(O)(c2cccc(F)c2)C3)c(C)n1.
What is the InChIKey of 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is BWWLLJJLWNEWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-3-9-24-13-16(15(2)23-24)14-25-19-7-8-20(25)12-21(26,11-19)17-5-4-6-18(22)10-17/h3-6,10,13,19-20,26H,1,7-9,11-12,14H2,2H3.
What are the key properties of 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 355.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 16673792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).