5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene

C13H11BrFN3 — CID 162760175

IUPAC5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene
SMILESFc1ccc(-c2nn3c(c2Br)C2CCC3C2)nc1
InChIInChI=1S/C13H11BrFN3/c14-11-12(10-4-2-8(15)6-16-10)17-18-9-3-1-7(5-9)13(11)18/h2,4,6-7,9H,1,3,5H2
InChIKeyRBNPGWJKXIMHBQ-UHFFFAOYSA-N
MW308.15 g/mol
LogP3.67
Rot. Bonds1

About 5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene

5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene (PubChem CID 162760175) has the molecular formula C13H11BrFN3 and a molecular weight of 308.15 g/mol. Its IUPAC name is 5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene.

Molecular Properties

Compound Name5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene
PubChem CID162760175
Molecular FormulaC13H11BrFN3
Molecular Weight308.15 g/mol
Exact Mass307.01
IUPAC Name5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene
SMILESFc1ccc(-c2nn3c(c2Br)C2CCC3C2)nc1
InChIInChI=1S/C13H11BrFN3/c14-11-12(10-4-2-8(15)6-16-10)17-18-9-3-1-7(5-9)13(11)18/h2,4,6-7,9H,1,3,5H2
InChIKeyRBNPGWJKXIMHBQ-UHFFFAOYSA-N
XLogP3.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
The IUPAC name of 5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene (CID 162760175) is 5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene.
What is the SMILES notation for 5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
The canonical SMILES for 5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene is Fc1ccc(-c2nn3c(c2Br)C2CCC3C2)nc1.
What is the InChIKey of 5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
The InChIKey is RBNPGWJKXIMHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3/c14-11-12(10-4-2-8(15)6-16-10)17-18-9-3-1-7(5-9)13(11)18/h2,4,6-7,9H,1,3,5H2.
What are the key properties of 5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene has a molecular weight of 308.15 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(5-fluoro-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene is sourced from PubChem (CID 162760175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).