13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene

C16H14BrN — CID 13194167

IUPAC13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
SMILESCC12NC(Cc3ccccc31)c1ccc(Br)cc12
InChIInChI=1S/C16H14BrN/c1-16-13-5-3-2-4-10(13)8-15(18-16)12-7-6-11(17)9-14(12)16/h2-7,9,15,18H,8H2,1H3
InChIKeyZURMZSYYUUFBIN-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.91
Rot. Bonds

About 13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene

13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene (PubChem CID 13194167) has the molecular formula C16H14BrN and a molecular weight of 300.20 g/mol. Its IUPAC name is 13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene.

Molecular Properties

Compound Name13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
PubChem CID13194167
Molecular FormulaC16H14BrN
Molecular Weight300.20 g/mol
Exact Mass299.03
IUPAC Name13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
SMILESCC12NC(Cc3ccccc31)c1ccc(Br)cc12
InChIInChI=1S/C16H14BrN/c1-16-13-5-3-2-4-10(13)8-15(18-16)12-7-6-11(17)9-14(12)16/h2-7,9,15,18H,8H2,1H3
InChIKeyZURMZSYYUUFBIN-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene?
The IUPAC name of 13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene (CID 13194167) is 13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene.
What is the SMILES notation for 13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene?
The canonical SMILES for 13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene is CC12NC(Cc3ccccc31)c1ccc(Br)cc12.
What is the InChIKey of 13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene?
The InChIKey is ZURMZSYYUUFBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN/c1-16-13-5-3-2-4-10(13)8-15(18-16)12-7-6-11(17)9-14(12)16/h2-7,9,15,18H,8H2,1H3.
What are the key properties of 13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene?
13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene has a molecular weight of 300.20 g/mol, XLogP of 3.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene is sourced from PubChem (CID 13194167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).