4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde

C21H22BrNO — CID 87867937

IUPAC4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde
SMILESO=Cc1ccc(CN2CC3CCC2Cc2ccccc2C3)cc1Br
InChIInChI=1S/C21H22BrNO/c22-21-10-16(5-7-19(21)14-24)13-23-12-15-6-8-20(23)11-18-4-2-1-3-17(18)9-15/h1-5,7,10,14-15,20H,6,8-9,11-13H2
InChIKeyJOLRJNORAQSBRL-UHFFFAOYSA-N
MW384.32 g/mol
LogP4.64
Rot. Bonds3

About 4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde

4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde (PubChem CID 87867937) has the molecular formula C21H22BrNO and a molecular weight of 384.32 g/mol. Its IUPAC name is 4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde.

Molecular Properties

Compound Name4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde
PubChem CID87867937
Molecular FormulaC21H22BrNO
Molecular Weight384.32 g/mol
Exact Mass383.09
IUPAC Name4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde
SMILESO=Cc1ccc(CN2CC3CCC2Cc2ccccc2C3)cc1Br
InChIInChI=1S/C21H22BrNO/c22-21-10-16(5-7-19(21)14-24)13-23-12-15-6-8-20(23)11-18-4-2-1-3-17(18)9-15/h1-5,7,10,14-15,20H,6,8-9,11-13H2
InChIKeyJOLRJNORAQSBRL-UHFFFAOYSA-N
XLogP4.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde?
The IUPAC name of 4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde (CID 87867937) is 4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde.
What is the SMILES notation for 4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde?
The canonical SMILES for 4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde is O=Cc1ccc(CN2CC3CCC2Cc2ccccc2C3)cc1Br.
What is the InChIKey of 4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde?
The InChIKey is JOLRJNORAQSBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO/c22-21-10-16(5-7-19(21)14-24)13-23-12-15-6-8-20(23)11-18-4-2-1-3-17(18)9-15/h1-5,7,10,14-15,20H,6,8-9,11-13H2.
What are the key properties of 4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde?
4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde has a molecular weight of 384.32 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-ylmethyl)-2-bromobenzaldehyde is sourced from PubChem (CID 87867937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).