(1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane

C21H26FN3 — CID 42565641

IUPAC(1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane
SMILESCn1cc(CN2CC3C[C@@H]4CC2C[C@H](C3)C4)c(-c2ccccc2F)n1
InChIInChI=1S/C21H26FN3/c1-24-12-17(21(23-24)19-4-2-3-5-20(19)22)13-25-11-16-7-14-6-15(8-16)10-18(25)9-14/h2-5,12,14-16,18H,6-11,13H2,1H3/t14-,15+,16?,18?
InChIKeyOVYBUHGALIPRDP-SFYZZRBRSA-N
MW339.46 g/mol
LogP4.24
Rot. Bonds3

About (1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane

(1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane (PubChem CID 42565641) has the molecular formula C21H26FN3 and a molecular weight of 339.46 g/mol. Its IUPAC name is (1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane.

Molecular Properties

Compound Name(1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane
PubChem CID42565641
Molecular FormulaC21H26FN3
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name(1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane
SMILESCn1cc(CN2CC3C[C@@H]4CC2C[C@H](C3)C4)c(-c2ccccc2F)n1
InChIInChI=1S/C21H26FN3/c1-24-12-17(21(23-24)19-4-2-3-5-20(19)22)13-25-11-16-7-14-6-15(8-16)10-18(25)9-14/h2-5,12,14-16,18H,6-11,13H2,1H3/t14-,15+,16?,18?
InChIKeyOVYBUHGALIPRDP-SFYZZRBRSA-N
XLogP4.24
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane?
The IUPAC name of (1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane (CID 42565641) is (1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane.
What is the SMILES notation for (1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane?
The canonical SMILES for (1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane is Cn1cc(CN2CC3C[C@@H]4CC2C[C@H](C3)C4)c(-c2ccccc2F)n1.
What is the InChIKey of (1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane?
The InChIKey is OVYBUHGALIPRDP-SFYZZRBRSA-N. The full InChI is InChI=1S/C21H26FN3/c1-24-12-17(21(23-24)19-4-2-3-5-20(19)22)13-25-11-16-7-14-6-15(8-16)10-18(25)9-14/h2-5,12,14-16,18H,6-11,13H2,1H3/t14-,15+,16?,18?.
What are the key properties of (1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane?
(1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane has a molecular weight of 339.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-4-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-4-azatricyclo[4.3.1.13,8]undecane is sourced from PubChem (CID 42565641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).