1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea

C20H23FN4O — CID 25009380

IUPAC1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIInChI=1S/C20H23FN4O/c21-16-3-5-17(6-4-16)23-20(26)24-19-15-7-10-25(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H2,23,24,26)/t18-,19-/m1/s1
InChIKeyIQKKYLOHMCQPSX-RTBURBONSA-N
MW354.43 g/mol
LogP3.05
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea

1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (PubChem CID 25009380) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
PubChem CID25009380
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIInChI=1S/C20H23FN4O/c21-16-3-5-17(6-4-16)23-20(26)24-19-15-7-10-25(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H2,23,24,26)/t18-,19-/m1/s1
InChIKeyIQKKYLOHMCQPSX-RTBURBONSA-N
XLogP3.05
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (CID 25009380) is 1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is O=C(Nc1ccc(F)cc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The InChIKey is IQKKYLOHMCQPSX-RTBURBONSA-N. The full InChI is InChI=1S/C20H23FN4O/c21-16-3-5-17(6-4-16)23-20(26)24-19-15-7-10-25(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H2,23,24,26)/t18-,19-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea has a molecular weight of 354.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is sourced from PubChem (CID 25009380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).