15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride

C17H13BrClN5 — CID 53330626

IUPAC15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride
SMILESBrc1cnc2nc3ccc4ccc(C5=NCCN5)cc4n3c2c1.Cl
InChIInChI=1S/C17H12BrN5.ClH/c18-12-8-14-17(21-9-12)22-15-4-3-10-1-2-11(7-13(10)23(14)15)16-19-5-6-20-16;/h1-4,7-9H,5-6H2,(H,19,20);1H
InChIKeyDHBDKZNULOBJAR-UHFFFAOYSA-N
MW402.68 g/mol
LogP3.57
Rot. Bonds1

About 15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride

15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride (PubChem CID 53330626) has the molecular formula C17H13BrClN5 and a molecular weight of 402.68 g/mol. Its IUPAC name is 15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride.

Molecular Properties

Compound Name15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride
PubChem CID53330626
Molecular FormulaC17H13BrClN5
Molecular Weight402.68 g/mol
Exact Mass401.00
IUPAC Name15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride
SMILESBrc1cnc2nc3ccc4ccc(C5=NCCN5)cc4n3c2c1.Cl
InChIInChI=1S/C17H12BrN5.ClH/c18-12-8-14-17(21-9-12)22-15-4-3-10-1-2-11(7-13(10)23(14)15)16-19-5-6-20-16;/h1-4,7-9H,5-6H2,(H,19,20);1H
InChIKeyDHBDKZNULOBJAR-UHFFFAOYSA-N
XLogP3.57
TPSA54.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.68
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride?
The IUPAC name of 15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride (CID 53330626) is 15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride.
What is the SMILES notation for 15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride?
The canonical SMILES for 15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride is Brc1cnc2nc3ccc4ccc(C5=NCCN5)cc4n3c2c1.Cl.
What is the InChIKey of 15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride?
The InChIKey is DHBDKZNULOBJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5.ClH/c18-12-8-14-17(21-9-12)22-15-4-3-10-1-2-11(7-13(10)23(14)15)16-19-5-6-20-16;/h1-4,7-9H,5-6H2,(H,19,20);1H.
What are the key properties of 15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride?
15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride has a molecular weight of 402.68 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-4-(4,5-dihydro-1H-imidazol-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene;hydrochloride is sourced from PubChem (CID 53330626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).