(1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C16H20BrN — CID 66685243

IUPAC(1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESBrc1cccc2c1C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C16H20BrN/c17-14-6-3-5-12-11(14)10-15-13-4-1-2-7-16(12,13)8-9-18-15/h3,5-6,13,15,18H,1-2,4,7-10H2/t13-,15+,16-/m0/s1
InChIKeyUYDJEWWWDQCKLR-IMJJTQAJSA-N
MW306.25 g/mol
LogP3.80
Rot. Bonds

About (1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

(1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 66685243) has the molecular formula C16H20BrN and a molecular weight of 306.25 g/mol. Its IUPAC name is (1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID66685243
Molecular FormulaC16H20BrN
Molecular Weight306.25 g/mol
Exact Mass305.08
IUPAC Name(1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESBrc1cccc2c1C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C16H20BrN/c17-14-6-3-5-12-11(14)10-15-13-4-1-2-7-16(12,13)8-9-18-15/h3,5-6,13,15,18H,1-2,4,7-10H2/t13-,15+,16-/m0/s1
InChIKeyUYDJEWWWDQCKLR-IMJJTQAJSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 66685243) is (1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is Brc1cccc2c1C[C@H]1NCC[C@@]23CCCC[C@@H]13.
What is the InChIKey of (1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is UYDJEWWWDQCKLR-IMJJTQAJSA-N. The full InChI is InChI=1S/C16H20BrN/c17-14-6-3-5-12-11(14)10-15-13-4-1-2-7-16(12,13)8-9-18-15/h3,5-6,13,15,18H,1-2,4,7-10H2/t13-,15+,16-/m0/s1.
What are the key properties of (1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 306.25 g/mol, XLogP of 3.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-6-bromo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 66685243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).