[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone

C22H24FN7O — CID 75952601

IUPAC[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
SMILESCc1nc(N2CCC3CN(C(=O)c4c(F)cccc4-n4nccn4)C3C2)nc(C)c1C
InChIInChI=1S/C22H24FN7O/c1-13-14(2)26-22(27-15(13)3)28-10-7-16-11-29(19(16)12-28)21(31)20-17(23)5-4-6-18(20)30-24-8-9-25-30/h4-6,8-9,16,19H,7,10-12H2,1-3H3
InChIKeyZDIDFEWWLZIXGF-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.47
Rot. Bonds3

About [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone

[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone (PubChem CID 75952601) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
PubChem CID75952601
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
SMILESCc1nc(N2CCC3CN(C(=O)c4c(F)cccc4-n4nccn4)C3C2)nc(C)c1C
InChIInChI=1S/C22H24FN7O/c1-13-14(2)26-22(27-15(13)3)28-10-7-16-11-29(19(16)12-28)21(31)20-17(23)5-4-6-18(20)30-24-8-9-25-30/h4-6,8-9,16,19H,7,10-12H2,1-3H3
InChIKeyZDIDFEWWLZIXGF-UHFFFAOYSA-N
XLogP2.47
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone?
The IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone (CID 75952601) is [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone.
What is the SMILES notation for [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone?
The canonical SMILES for [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone is Cc1nc(N2CCC3CN(C(=O)c4c(F)cccc4-n4nccn4)C3C2)nc(C)c1C.
What is the InChIKey of [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone?
The InChIKey is ZDIDFEWWLZIXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-13-14(2)26-22(27-15(13)3)28-10-7-16-11-29(19(16)12-28)21(31)20-17(23)5-4-6-18(20)30-24-8-9-25-30/h4-6,8-9,16,19H,7,10-12H2,1-3H3.
What are the key properties of [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone?
[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone has a molecular weight of 421.48 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone is sourced from PubChem (CID 75952601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).