[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C24H21FN6O2 — CID 90412705

IUPAC[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(COc1cnc3ccccc3n1)C2
InChIInChI=1S/C24H21FN6O2/c25-18-5-3-4-17(23(18)31-27-10-11-28-31)24(32)30-16-8-9-21(30)15(12-16)14-33-22-13-26-19-6-1-2-7-20(19)29-22/h1-7,10-11,13,15-16,21H,8-9,12,14H2
InChIKeyDGNJAILYUPQIAM-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.42
Rot. Bonds5

About [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412705) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90412705
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(COc1cnc3ccccc3n1)C2
InChIInChI=1S/C24H21FN6O2/c25-18-5-3-4-17(23(18)31-27-10-11-28-31)24(32)30-16-8-9-21(30)15(12-16)14-33-22-13-26-19-6-1-2-7-20(19)29-22/h1-7,10-11,13,15-16,21H,8-9,12,14H2
InChIKeyDGNJAILYUPQIAM-UHFFFAOYSA-N
XLogP3.42
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412705) is [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(COc1cnc3ccccc3n1)C2.
What is the InChIKey of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is DGNJAILYUPQIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c25-18-5-3-4-17(23(18)31-27-10-11-28-31)24(32)30-16-8-9-21(30)15(12-16)14-33-22-13-26-19-6-1-2-7-20(19)29-22/h1-7,10-11,13,15-16,21H,8-9,12,14H2.
What are the key properties of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 444.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90412705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).