13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide

C21H28BrN3O2 — CID 173084007

IUPAC13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide
SMILESBr.O=C1NC(=O)c2ccccc21.c1nc2[nH]c1CCCCCCCCCC2
InChIInChI=1S/C13H22N2.C8H5NO2.BrH/c1-2-4-6-8-10-13-14-11-12(15-13)9-7-5-3-1;10-7-5-3-1-2-4-6(5)8(11)9-7;/h11H,1-10H2,(H,14,15);1-4H,(H,9,10,11);1H
InChIKeyKDESXHPORNLDEI-UHFFFAOYSA-N
MW434.38 g/mol
LogP4.78
Rot. Bonds

About 13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide

13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide (PubChem CID 173084007) has the molecular formula C21H28BrN3O2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide.

Molecular Properties

Compound Name13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide
PubChem CID173084007
Molecular FormulaC21H28BrN3O2
Molecular Weight434.38 g/mol
Exact Mass433.14
IUPAC Name13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide
SMILESBr.O=C1NC(=O)c2ccccc21.c1nc2[nH]c1CCCCCCCCCC2
InChIInChI=1S/C13H22N2.C8H5NO2.BrH/c1-2-4-6-8-10-13-14-11-12(15-13)9-7-5-3-1;10-7-5-3-1-2-4-6(5)8(11)9-7;/h11H,1-10H2,(H,14,15);1-4H,(H,9,10,11);1H
InChIKeyKDESXHPORNLDEI-UHFFFAOYSA-N
XLogP4.78
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide?
The IUPAC name of 13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide (CID 173084007) is 13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide.
What is the SMILES notation for 13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide?
The canonical SMILES for 13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide is Br.O=C1NC(=O)c2ccccc21.c1nc2[nH]c1CCCCCCCCCC2.
What is the InChIKey of 13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide?
The InChIKey is KDESXHPORNLDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2.C8H5NO2.BrH/c1-2-4-6-8-10-13-14-11-12(15-13)9-7-5-3-1;10-7-5-3-1-2-4-6(5)8(11)9-7;/h11H,1-10H2,(H,14,15);1-4H,(H,9,10,11);1H.
What are the key properties of 13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide?
13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide has a molecular weight of 434.38 g/mol, XLogP of 4.78, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide is sourced from PubChem (CID 173084007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).