[7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone

C25H24FN7O — CID 71554358

IUPAC[7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
SMILESCc1cccc(-n2nccn2)c1C(=O)N1CC2CC(C1)CN(c1cnc3ccc(F)cc3n1)C2
InChIInChI=1S/C25H24FN7O/c1-16-3-2-4-22(33-28-7-8-29-33)24(16)25(34)32-14-17-9-18(15-32)13-31(12-17)23-11-27-20-6-5-19(26)10-21(20)30-23/h2-8,10-11,17-18H,9,12-15H2,1H3
InChIKeyAKXRJRLTECAKMA-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.26
Rot. Bonds3

About [7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone

[7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone (PubChem CID 71554358) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is [7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
PubChem CID71554358
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name[7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
SMILESCc1cccc(-n2nccn2)c1C(=O)N1CC2CC(C1)CN(c1cnc3ccc(F)cc3n1)C2
InChIInChI=1S/C25H24FN7O/c1-16-3-2-4-22(33-28-7-8-29-33)24(16)25(34)32-14-17-9-18(15-32)13-31(12-17)23-11-27-20-6-5-19(26)10-21(20)30-23/h2-8,10-11,17-18H,9,12-15H2,1H3
InChIKeyAKXRJRLTECAKMA-UHFFFAOYSA-N
XLogP3.26
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone (CID 71554358) is [7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone is Cc1cccc(-n2nccn2)c1C(=O)N1CC2CC(C1)CN(c1cnc3ccc(F)cc3n1)C2.
What is the InChIKey of [7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is AKXRJRLTECAKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-16-3-2-4-22(33-28-7-8-29-33)24(16)25(34)32-14-17-9-18(15-32)13-31(12-17)23-11-27-20-6-5-19(26)10-21(20)30-23/h2-8,10-11,17-18H,9,12-15H2,1H3.
What are the key properties of [7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?
[7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 457.51 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 71554358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).