4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene

C16H14BrN — CID 13194161

IUPAC4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene
SMILESCC12NC(Cc3ccc(Br)cc31)c1ccccc12
InChIInChI=1S/C16H14BrN/c1-16-13-5-3-2-4-12(13)15(18-16)8-10-6-7-11(17)9-14(10)16/h2-7,9,15,18H,8H2,1H3
InChIKeyJHHJEEKLDDSWTB-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.91
Rot. Bonds

About 4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene

4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene (PubChem CID 13194161) has the molecular formula C16H14BrN and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene.

Molecular Properties

Compound Name4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene
PubChem CID13194161
Molecular FormulaC16H14BrN
Molecular Weight300.20 g/mol
Exact Mass299.03
IUPAC Name4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene
SMILESCC12NC(Cc3ccc(Br)cc31)c1ccccc12
InChIInChI=1S/C16H14BrN/c1-16-13-5-3-2-4-12(13)15(18-16)8-10-6-7-11(17)9-14(10)16/h2-7,9,15,18H,8H2,1H3
InChIKeyJHHJEEKLDDSWTB-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 4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene?
The IUPAC name of 4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene (CID 13194161) is 4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene.
What is the SMILES notation for 4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene?
The canonical SMILES for 4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene is CC12NC(Cc3ccc(Br)cc31)c1ccccc12.
What is the InChIKey of 4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene?
The InChIKey is JHHJEEKLDDSWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN/c1-16-13-5-3-2-4-12(13)15(18-16)8-10-6-7-11(17)9-14(10)16/h2-7,9,15,18H,8H2,1H3.
What are the key properties of 4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene?
4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-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 4-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene is sourced from PubChem (CID 13194161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).