4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C22H14BrN — CID 118532953

IUPAC4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESBrc1ccc2c(c1)-c1cccc3cccc(c13)N2c1ccccc1
InChIInChI=1S/C22H14BrN/c23-16-12-13-20-19(14-16)18-10-4-6-15-7-5-11-21(22(15)18)24(20)17-8-2-1-3-9-17/h1-14H
InChIKeyLYGDPLNQUFICEF-UHFFFAOYSA-N
MW372.27 g/mol
LogP7.05
Rot. Bonds1

About 4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 118532953) has the molecular formula C22H14BrN and a molecular weight of 372.27 g/mol. Its IUPAC name is 4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID118532953
Molecular FormulaC22H14BrN
Molecular Weight372.27 g/mol
Exact Mass371.03
IUPAC Name4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESBrc1ccc2c(c1)-c1cccc3cccc(c13)N2c1ccccc1
InChIInChI=1S/C22H14BrN/c23-16-12-13-20-19(14-16)18-10-4-6-15-7-5-11-21(22(15)18)24(20)17-8-2-1-3-9-17/h1-14H
InChIKeyLYGDPLNQUFICEF-UHFFFAOYSA-N
XLogP7.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.27
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 118532953) is 4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is Brc1ccc2c(c1)-c1cccc3cccc(c13)N2c1ccccc1.
What is the InChIKey of 4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is LYGDPLNQUFICEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN/c23-16-12-13-20-19(14-16)18-10-4-6-15-7-5-11-21(22(15)18)24(20)17-8-2-1-3-9-17/h1-14H.
What are the key properties of 4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 372.27 g/mol, XLogP of 7.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 118532953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).