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

C21H22N6O — CID 67116569

IUPAC[(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cccc(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)n1
InChIInChI=1S/C21H22N6O/c1-15-5-4-8-20(24-15)26-13-16-9-12-25(14-19(16)26)21(28)17-6-2-3-7-18(17)27-22-10-11-23-27/h2-8,10-11,16,19H,9,12-14H2,1H3/t16-,19-/m0/s1
InChIKeyHOQLYDYVYPJRAF-LPHOPBHVSA-N
MW374.45 g/mol
LogP2.32
Rot. Bonds3

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

[(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 67116569) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is [(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID67116569
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name[(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cccc(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)n1
InChIInChI=1S/C21H22N6O/c1-15-5-4-8-20(24-15)26-13-16-9-12-25(14-19(16)26)21(28)17-6-2-3-7-18(17)27-22-10-11-23-27/h2-8,10-11,16,19H,9,12-14H2,1H3/t16-,19-/m0/s1
InChIKeyHOQLYDYVYPJRAF-LPHOPBHVSA-N
XLogP2.32
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 67116569) is [(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1cccc(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)n1.
What is the InChIKey of [(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HOQLYDYVYPJRAF-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H22N6O/c1-15-5-4-8-20(24-15)26-13-16-9-12-25(14-19(16)26)21(28)17-6-2-3-7-18(17)27-22-10-11-23-27/h2-8,10-11,16,19H,9,12-14H2,1H3/t16-,19-/m0/s1.
What are the key properties of [(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 374.45 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67116569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).