4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C17H16Br2N2 — CID 11101604

IUPAC4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCc1c(Br)ccc2c1N1Cc3ccc(Br)c(C)c3N(C2)C1
InChIInChI=1S/C17H16Br2N2/c1-10-14(18)5-3-12-7-21-9-20(16(10)12)8-13-4-6-15(19)11(2)17(13)21/h3-6H,7-9H2,1-2H3
InChIKeyBZBPEHXYRVUPGV-UHFFFAOYSA-N
MW408.14 g/mol
LogP5.13
Rot. Bonds

About 4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 11101604) has the molecular formula C17H16Br2N2 and a molecular weight of 408.14 g/mol. Its IUPAC name is 4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID11101604
Molecular FormulaC17H16Br2N2
Molecular Weight408.14 g/mol
Exact Mass405.97
IUPAC Name4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCc1c(Br)ccc2c1N1Cc3ccc(Br)c(C)c3N(C2)C1
InChIInChI=1S/C17H16Br2N2/c1-10-14(18)5-3-12-7-21-9-20(16(10)12)8-13-4-6-15(19)11(2)17(13)21/h3-6H,7-9H2,1-2H3
InChIKeyBZBPEHXYRVUPGV-UHFFFAOYSA-N
XLogP5.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.14
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of 4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 11101604) is 4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for 4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for 4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is Cc1c(Br)ccc2c1N1Cc3ccc(Br)c(C)c3N(C2)C1.
What is the InChIKey of 4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is BZBPEHXYRVUPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2/c1-10-14(18)5-3-12-7-21-9-20(16(10)12)8-13-4-6-15(19)11(2)17(13)21/h3-6H,7-9H2,1-2H3.
What are the key properties of 4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 408.14 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dibromo-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 11101604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).