[3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone

C18H19BrN2OS — CID 141235503

IUPAC[3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
SMILESO=C(c1sccc1-c1cccc(Br)c1)N1CCN2CCC1CC2
InChIInChI=1S/C18H19BrN2OS/c19-14-3-1-2-13(12-14)16-6-11-23-17(16)18(22)21-10-9-20-7-4-15(21)5-8-20/h1-3,6,11-12,15H,4-5,7-10H2
InChIKeyGVAYHXTXHRSTOH-UHFFFAOYSA-N
MW391.33 g/mol
LogP4.10
Rot. Bonds2

About [3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone

[3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone (PubChem CID 141235503) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is [3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone.

Molecular Properties

Compound Name[3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
PubChem CID141235503
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC Name[3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
SMILESO=C(c1sccc1-c1cccc(Br)c1)N1CCN2CCC1CC2
InChIInChI=1S/C18H19BrN2OS/c19-14-3-1-2-13(12-14)16-6-11-23-17(16)18(22)21-10-9-20-7-4-15(21)5-8-20/h1-3,6,11-12,15H,4-5,7-10H2
InChIKeyGVAYHXTXHRSTOH-UHFFFAOYSA-N
XLogP4.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
The IUPAC name of [3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone (CID 141235503) is [3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone.
What is the SMILES notation for [3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
The canonical SMILES for [3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone is O=C(c1sccc1-c1cccc(Br)c1)N1CCN2CCC1CC2.
What is the InChIKey of [3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
The InChIKey is GVAYHXTXHRSTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2OS/c19-14-3-1-2-13(12-14)16-6-11-23-17(16)18(22)21-10-9-20-7-4-15(21)5-8-20/h1-3,6,11-12,15H,4-5,7-10H2.
What are the key properties of [3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
[3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone has a molecular weight of 391.33 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone is sourced from PubChem (CID 141235503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).