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

C20H23BrN4O — CID 25009564

IUPAC1-(3-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESO=C(Nc1cccc(Br)c1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIInChI=1S/C20H23BrN4O/c21-16-4-1-5-17(12-16)23-20(26)24-19-15-6-9-25(10-7-15)18(19)11-14-3-2-8-22-13-14/h1-5,8,12-13,15,18-19H,6-7,9-11H2,(H2,23,24,26)/t18-,19-/m1/s1
InChIKeyWDCXLHAUHFGKOF-RTBURBONSA-N
MW415.34 g/mol
LogP3.67
Rot. Bonds4

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

1-(3-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (PubChem CID 25009564) has the molecular formula C20H23BrN4O and a molecular weight of 415.34 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
PubChem CID25009564
Molecular FormulaC20H23BrN4O
Molecular Weight415.34 g/mol
Exact Mass414.11
IUPAC Name1-(3-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESO=C(Nc1cccc(Br)c1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIInChI=1S/C20H23BrN4O/c21-16-4-1-5-17(12-16)23-20(26)24-19-15-6-9-25(10-7-15)18(19)11-14-3-2-8-22-13-14/h1-5,8,12-13,15,18-19H,6-7,9-11H2,(H2,23,24,26)/t18-,19-/m1/s1
InChIKeyWDCXLHAUHFGKOF-RTBURBONSA-N
XLogP3.67
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (CID 25009564) is 1-(3-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is O=C(Nc1cccc(Br)c1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The InChIKey is WDCXLHAUHFGKOF-RTBURBONSA-N. The full InChI is InChI=1S/C20H23BrN4O/c21-16-4-1-5-17(12-16)23-20(26)24-19-15-6-9-25(10-7-15)18(19)11-14-3-2-8-22-13-14/h1-5,8,12-13,15,18-19H,6-7,9-11H2,(H2,23,24,26)/t18-,19-/m1/s1.
What are the key properties of 1-(3-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
1-(3-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea has a molecular weight of 415.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is sourced from PubChem (CID 25009564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).