18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride

C17H11BrClN3 — CID 14783703

IUPAC18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride
SMILESBrc1cccc2c1[nH]c1c2ncc2[nH]c3ccccc3c21.Cl
InChIInChI=1S/C17H10BrN3.ClH/c18-11-6-3-5-10-15(11)21-17-14-9-4-1-2-7-12(9)20-13(14)8-19-16(10)17;/h1-8,20-21H;1H
InChIKeyUNNXZCAGYQZQJF-UHFFFAOYSA-N
MW372.65 g/mol
LogP5.53
Rot. Bonds

About 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride

18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride (PubChem CID 14783703) has the molecular formula C17H11BrClN3 and a molecular weight of 372.65 g/mol. Its IUPAC name is 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride.

Molecular Properties

Compound Name18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride
PubChem CID14783703
Molecular FormulaC17H11BrClN3
Molecular Weight372.65 g/mol
Exact Mass370.98
IUPAC Name18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride
SMILESBrc1cccc2c1[nH]c1c2ncc2[nH]c3ccccc3c21.Cl
InChIInChI=1S/C17H10BrN3.ClH/c18-11-6-3-5-10-15(11)21-17-14-9-4-1-2-7-12(9)20-13(14)8-19-16(10)17;/h1-8,20-21H;1H
InChIKeyUNNXZCAGYQZQJF-UHFFFAOYSA-N
XLogP5.53
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.65
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride?
The IUPAC name of 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride (CID 14783703) is 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride.
What is the SMILES notation for 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride?
The canonical SMILES for 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride is Brc1cccc2c1[nH]c1c2ncc2[nH]c3ccccc3c21.Cl.
What is the InChIKey of 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride?
The InChIKey is UNNXZCAGYQZQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3.ClH/c18-11-6-3-5-10-15(11)21-17-14-9-4-1-2-7-12(9)20-13(14)8-19-16(10)17;/h1-8,20-21H;1H.
What are the key properties of 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride?
18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride has a molecular weight of 372.65 g/mol, XLogP of 5.53, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride is sourced from PubChem (CID 14783703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).