[(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H23N7O — CID 52919940

IUPAC[(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnc(C)c(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)n1
InChIInChI=1S/C21H23N7O/c1-14-11-22-15(2)20(25-14)27-12-16-7-10-26(13-19(16)27)21(29)17-5-3-4-6-18(17)28-23-8-9-24-28/h3-6,8-9,11,16,19H,7,10,12-13H2,1-2H3/t16-,19-/m0/s1
InChIKeyXFGQCWIAUYOLMZ-LPHOPBHVSA-N
MW389.46 g/mol
LogP2.03
Rot. Bonds3

About [(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone

[(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 52919940) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is [(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID52919940
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name[(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnc(C)c(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)n1
InChIInChI=1S/C21H23N7O/c1-14-11-22-15(2)20(25-14)27-12-16-7-10-26(13-19(16)27)21(29)17-5-3-4-6-18(17)28-23-8-9-24-28/h3-6,8-9,11,16,19H,7,10,12-13H2,1-2H3/t16-,19-/m0/s1
InChIKeyXFGQCWIAUYOLMZ-LPHOPBHVSA-N
XLogP2.03
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 52919940) is [(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1cnc(C)c(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)n1.
What is the InChIKey of [(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is XFGQCWIAUYOLMZ-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H23N7O/c1-14-11-22-15(2)20(25-14)27-12-16-7-10-26(13-19(16)27)21(29)17-5-3-4-6-18(17)28-23-8-9-24-28/h3-6,8-9,11,16,19H,7,10,12-13H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of [(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 389.46 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 52919940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).