1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone

C21H23BrN2O — CID 91212891

IUPAC1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone
SMILESCC(=O)C1NC2Cc3ccccc3CC1CN2Cc1cccc(Br)c1
InChIInChI=1S/C21H23BrN2O/c1-14(25)21-18-10-16-6-2-3-7-17(16)11-20(23-21)24(13-18)12-15-5-4-8-19(22)9-15/h2-9,18,20-21,23H,10-13H2,1H3
InChIKeyAKYSZMVWBVOLJY-UHFFFAOYSA-N
MW399.33 g/mol
LogP3.55
Rot. Bonds3

About 1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone

1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone (PubChem CID 91212891) has the molecular formula C21H23BrN2O and a molecular weight of 399.33 g/mol. Its IUPAC name is 1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone.

Molecular Properties

Compound Name1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone
PubChem CID91212891
Molecular FormulaC21H23BrN2O
Molecular Weight399.33 g/mol
Exact Mass398.10
IUPAC Name1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone
SMILESCC(=O)C1NC2Cc3ccccc3CC1CN2Cc1cccc(Br)c1
InChIInChI=1S/C21H23BrN2O/c1-14(25)21-18-10-16-6-2-3-7-17(16)11-20(23-21)24(13-18)12-15-5-4-8-19(22)9-15/h2-9,18,20-21,23H,10-13H2,1H3
InChIKeyAKYSZMVWBVOLJY-UHFFFAOYSA-N
XLogP3.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone?
The IUPAC name of 1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone (CID 91212891) is 1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone.
What is the SMILES notation for 1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone?
The canonical SMILES for 1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone is CC(=O)C1NC2Cc3ccccc3CC1CN2Cc1cccc(Br)c1.
What is the InChIKey of 1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone?
The InChIKey is AKYSZMVWBVOLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O/c1-14(25)21-18-10-16-6-2-3-7-17(16)11-20(23-21)24(13-18)12-15-5-4-8-19(22)9-15/h2-9,18,20-21,23H,10-13H2,1H3.
What are the key properties of 1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone?
1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone has a molecular weight of 399.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone is sourced from PubChem (CID 91212891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).