[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone

C20H21N7O — CID 52920053

IUPAC[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnc(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)cn1
InChIInChI=1S/C20H21N7O/c1-14-10-22-19(11-21-14)26-12-15-6-9-25(13-18(15)26)20(28)16-4-2-3-5-17(16)27-23-7-8-24-27/h2-5,7-8,10-11,15,18H,6,9,12-13H2,1H3/t15-,18-/m0/s1
InChIKeyJOUNIVHBRMXUIX-YJBOKZPZSA-N
MW375.44 g/mol
LogP1.72
Rot. Bonds3

About [(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone

[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 52920053) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is [(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID52920053
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnc(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)cn1
InChIInChI=1S/C20H21N7O/c1-14-10-22-19(11-21-14)26-12-15-6-9-25(13-18(15)26)20(28)16-4-2-3-5-17(16)27-23-7-8-24-27/h2-5,7-8,10-11,15,18H,6,9,12-13H2,1H3/t15-,18-/m0/s1
InChIKeyJOUNIVHBRMXUIX-YJBOKZPZSA-N
XLogP1.72
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 52920053) is [(1R,6S)-8-(5-methylpyrazin-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-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1cnc(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)cn1.
What is the InChIKey of [(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is JOUNIVHBRMXUIX-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H21N7O/c1-14-10-22-19(11-21-14)26-12-15-6-9-25(13-18(15)26)20(28)16-4-2-3-5-17(16)27-23-7-8-24-27/h2-5,7-8,10-11,15,18H,6,9,12-13H2,1H3/t15-,18-/m0/s1.
What are the key properties of [(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 375.44 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 52920053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).