3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one

C20H11BrN2O — CID 155801520

IUPAC3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one
SMILESO=c1c2cccc3c2c(nn1-c1ccc(Br)cc1)-c1ccccc1-3
InChIInChI=1S/C20H11BrN2O/c21-12-8-10-13(11-9-12)23-20(24)17-7-3-6-15-14-4-1-2-5-16(14)19(22-23)18(15)17/h1-11H
InChIKeyJNUKPJGPTNOQTD-UHFFFAOYSA-N
MW375.23 g/mol
LogP4.80
Rot. Bonds1

About 3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one

3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one (PubChem CID 155801520) has the molecular formula C20H11BrN2O and a molecular weight of 375.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one
PubChem CID155801520
Molecular FormulaC20H11BrN2O
Molecular Weight375.23 g/mol
Exact Mass374.01
IUPAC Name3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one
SMILESO=c1c2cccc3c2c(nn1-c1ccc(Br)cc1)-c1ccccc1-3
InChIInChI=1S/C20H11BrN2O/c21-12-8-10-13(11-9-12)23-20(24)17-7-3-6-15-14-4-1-2-5-16(14)19(22-23)18(15)17/h1-11H
InChIKeyJNUKPJGPTNOQTD-UHFFFAOYSA-N
XLogP4.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one?
The IUPAC name of 3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one (CID 155801520) is 3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one is O=c1c2cccc3c2c(nn1-c1ccc(Br)cc1)-c1ccccc1-3.
What is the InChIKey of 3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one?
The InChIKey is JNUKPJGPTNOQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrN2O/c21-12-8-10-13(11-9-12)23-20(24)17-7-3-6-15-14-4-1-2-5-16(14)19(22-23)18(15)17/h1-11H.
What are the key properties of 3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one?
3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one has a molecular weight of 375.23 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one is sourced from PubChem (CID 155801520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).