(10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride

C14H19BrClN3 — CID 69469798

IUPAC(10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride
SMILESCN1CCN2c3c(cc(Br)cc31)[C@@H]1CNCC[C@@H]12.Cl
InChIInChI=1S/C14H18BrN3.ClH/c1-17-4-5-18-12-2-3-16-8-11(12)10-6-9(15)7-13(17)14(10)18;/h6-7,11-12,16H,2-5,8H2,1H3;1H/t11-,12-;/m0./s1
InChIKeyHEZUEXIDTVSVKS-FXMYHANSSA-N
MW344.68 g/mol
LogP2.59
Rot. Bonds

About (10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride

(10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride (PubChem CID 69469798) has the molecular formula C14H19BrClN3 and a molecular weight of 344.68 g/mol. Its IUPAC name is (10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride.

Molecular Properties

Compound Name(10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride
PubChem CID69469798
Molecular FormulaC14H19BrClN3
Molecular Weight344.68 g/mol
Exact Mass343.05
IUPAC Name(10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride
SMILESCN1CCN2c3c(cc(Br)cc31)[C@@H]1CNCC[C@@H]12.Cl
InChIInChI=1S/C14H18BrN3.ClH/c1-17-4-5-18-12-2-3-16-8-11(12)10-6-9(15)7-13(17)14(10)18;/h6-7,11-12,16H,2-5,8H2,1H3;1H/t11-,12-;/m0./s1
InChIKeyHEZUEXIDTVSVKS-FXMYHANSSA-N
XLogP2.59
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride?
The IUPAC name of (10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride (CID 69469798) is (10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride.
What is the SMILES notation for (10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride?
The canonical SMILES for (10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride is CN1CCN2c3c(cc(Br)cc31)[C@@H]1CNCC[C@@H]12.Cl.
What is the InChIKey of (10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride?
The InChIKey is HEZUEXIDTVSVKS-FXMYHANSSA-N. The full InChI is InChI=1S/C14H18BrN3.ClH/c1-17-4-5-18-12-2-3-16-8-11(12)10-6-9(15)7-13(17)14(10)18;/h6-7,11-12,16H,2-5,8H2,1H3;1H/t11-,12-;/m0./s1.
What are the key properties of (10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride?
(10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride has a molecular weight of 344.68 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-7-bromo-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene;hydrochloride is sourced from PubChem (CID 69469798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).