1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride

C21H21BrClNO2 — CID 70243257

IUPAC1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C12CNCC1C1(c3cccc(Br)c3)CCC2c2ccccc21
InChIInChI=1S/C21H20BrNO2.ClH/c22-14-5-3-4-13(10-14)20-9-8-17(15-6-1-2-7-16(15)20)21(19(24)25)12-23-11-18(20)21;/h1-7,10,17-18,23H,8-9,11-12H2,(H,24,25);1H
InChIKeyKJCFXXWMXZRHCW-UHFFFAOYSA-N
MW434.76 g/mol
LogP4.34
Rot. Bonds2

About 1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride

1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride (PubChem CID 70243257) has the molecular formula C21H21BrClNO2 and a molecular weight of 434.76 g/mol. Its IUPAC name is 1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride
PubChem CID70243257
Molecular FormulaC21H21BrClNO2
Molecular Weight434.76 g/mol
Exact Mass433.04
IUPAC Name1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C12CNCC1C1(c3cccc(Br)c3)CCC2c2ccccc21
InChIInChI=1S/C21H20BrNO2.ClH/c22-14-5-3-4-13(10-14)20-9-8-17(15-6-1-2-7-16(15)20)21(19(24)25)12-23-11-18(20)21;/h1-7,10,17-18,23H,8-9,11-12H2,(H,24,25);1H
InChIKeyKJCFXXWMXZRHCW-UHFFFAOYSA-N
XLogP4.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.76
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride?
The IUPAC name of 1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride (CID 70243257) is 1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride is Cl.O=C(O)C12CNCC1C1(c3cccc(Br)c3)CCC2c2ccccc21.
What is the InChIKey of 1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride?
The InChIKey is KJCFXXWMXZRHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO2.ClH/c22-14-5-3-4-13(10-14)20-9-8-17(15-6-1-2-7-16(15)20)21(19(24)25)12-23-11-18(20)21;/h1-7,10,17-18,23H,8-9,11-12H2,(H,24,25);1H.
What are the key properties of 1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride?
1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride has a molecular weight of 434.76 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride is sourced from PubChem (CID 70243257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).