3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene

C26H20BrN3O — CID 155565414

IUPAC3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene
SMILESCOc1ccc2[nH]c3c(c2c1)CCn1c(-c2ccccc2)nc(-c2ccc(Br)cc2)c1-3
InChIInChI=1S/C26H20BrN3O/c1-31-19-11-12-22-21(15-19)20-13-14-30-25(24(20)28-22)23(16-7-9-18(27)10-8-16)29-26(30)17-5-3-2-4-6-17/h2-12,15,28H,13-14H2,1H3
InChIKeyAPGJNPLHWLOJSL-UHFFFAOYSA-N
MW470.37 g/mol
LogP6.69
Rot. Bonds3

About 3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene

3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene (PubChem CID 155565414) has the molecular formula C26H20BrN3O and a molecular weight of 470.37 g/mol. Its IUPAC name is 3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene.

Molecular Properties

Compound Name3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene
PubChem CID155565414
Molecular FormulaC26H20BrN3O
Molecular Weight470.37 g/mol
Exact Mass469.08
IUPAC Name3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene
SMILESCOc1ccc2[nH]c3c(c2c1)CCn1c(-c2ccccc2)nc(-c2ccc(Br)cc2)c1-3
InChIInChI=1S/C26H20BrN3O/c1-31-19-11-12-22-21(15-19)20-13-14-30-25(24(20)28-22)23(16-7-9-18(27)10-8-16)29-26(30)17-5-3-2-4-6-17/h2-12,15,28H,13-14H2,1H3
InChIKeyAPGJNPLHWLOJSL-UHFFFAOYSA-N
XLogP6.69
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene?
The IUPAC name of 3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene (CID 155565414) is 3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene.
What is the SMILES notation for 3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene?
The canonical SMILES for 3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene is COc1ccc2[nH]c3c(c2c1)CCn1c(-c2ccccc2)nc(-c2ccc(Br)cc2)c1-3.
What is the InChIKey of 3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene?
The InChIKey is APGJNPLHWLOJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3O/c1-31-19-11-12-22-21(15-19)20-13-14-30-25(24(20)28-22)23(16-7-9-18(27)10-8-16)29-26(30)17-5-3-2-4-6-17/h2-12,15,28H,13-14H2,1H3.
What are the key properties of 3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene?
3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene has a molecular weight of 470.37 g/mol, XLogP of 6.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-12-methoxy-5-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene is sourced from PubChem (CID 155565414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).