12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene

C15H11BrN2 — CID 14459747

IUPAC12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene
SMILESBrc1cc2c3c(c1)CCN3c1ccccc1N=C2
InChIInChI=1S/C15H11BrN2/c16-12-7-10-5-6-18-14-4-2-1-3-13(14)17-9-11(8-12)15(10)18/h1-4,7-9H,5-6H2
InChIKeyROOZIXJDAFFUEN-UHFFFAOYSA-N
MW299.17 g/mol
LogP4.21
Rot. Bonds

About 12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene

12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene (PubChem CID 14459747) has the molecular formula C15H11BrN2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene.

Molecular Properties

Compound Name12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene
PubChem CID14459747
Molecular FormulaC15H11BrN2
Molecular Weight299.17 g/mol
Exact Mass298.01
IUPAC Name12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene
SMILESBrc1cc2c3c(c1)CCN3c1ccccc1N=C2
InChIInChI=1S/C15H11BrN2/c16-12-7-10-5-6-18-14-4-2-1-3-13(14)17-9-11(8-12)15(10)18/h1-4,7-9H,5-6H2
InChIKeyROOZIXJDAFFUEN-UHFFFAOYSA-N
XLogP4.21
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 582226
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Frequently Asked Questions

What is the IUPAC name of 12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene?
The IUPAC name of 12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene (CID 14459747) is 12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene.
What is the SMILES notation for 12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene?
The canonical SMILES for 12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene is Brc1cc2c3c(c1)CCN3c1ccccc1N=C2.
What is the InChIKey of 12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene?
The InChIKey is ROOZIXJDAFFUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2/c16-12-7-10-5-6-18-14-4-2-1-3-13(14)17-9-11(8-12)15(10)18/h1-4,7-9H,5-6H2.
What are the key properties of 12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene?
12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene has a molecular weight of 299.17 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene is sourced from PubChem (CID 14459747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).