12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene

C22H18BrN — CID 2839889

IUPAC12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene
SMILESBrc1ccc(C2Nc3ccc4ccccc4c3C3C=CCC32)cc1
InChIInChI=1S/C22H18BrN/c23-16-11-8-15(9-12-16)22-19-7-3-6-18(19)21-17-5-2-1-4-14(17)10-13-20(21)24-22/h1-6,8-13,18-19,22,24H,7H2
InChIKeyYWQSTBRRGMJSAA-UHFFFAOYSA-N
MW376.30 g/mol
LogP6.43
Rot. Bonds1

About 12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene

12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene (PubChem CID 2839889) has the molecular formula C22H18BrN and a molecular weight of 376.30 g/mol. Its IUPAC name is 12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene.

Molecular Properties

Compound Name12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene
PubChem CID2839889
Molecular FormulaC22H18BrN
Molecular Weight376.30 g/mol
Exact Mass375.06
IUPAC Name12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene
SMILESBrc1ccc(C2Nc3ccc4ccccc4c3C3C=CCC32)cc1
InChIInChI=1S/C22H18BrN/c23-16-11-8-15(9-12-16)22-19-7-3-6-18(19)21-17-5-2-1-4-14(17)10-13-20(21)24-22/h1-6,8-13,18-19,22,24H,7H2
InChIKeyYWQSTBRRGMJSAA-UHFFFAOYSA-N
XLogP6.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.30
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
The IUPAC name of 12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene (CID 2839889) is 12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene.
What is the SMILES notation for 12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
The canonical SMILES for 12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene is Brc1ccc(C2Nc3ccc4ccccc4c3C3C=CCC32)cc1.
What is the InChIKey of 12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
The InChIKey is YWQSTBRRGMJSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN/c23-16-11-8-15(9-12-16)22-19-7-3-6-18(19)21-17-5-2-1-4-14(17)10-13-20(21)24-22/h1-6,8-13,18-19,22,24H,7H2.
What are the key properties of 12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene has a molecular weight of 376.30 g/mol, XLogP of 6.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-bromophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene is sourced from PubChem (CID 2839889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).