[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone

C24H24FN5O — CID 77283420

IUPAC[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone
SMILESCc1cc(C)nc(N2CC3CCN(C(=O)c4cc(F)ccc4-c4ccccn4)CC32)n1
InChIInChI=1S/C24H24FN5O/c1-15-11-16(2)28-24(27-15)30-13-17-8-10-29(14-22(17)30)23(31)20-12-18(25)6-7-19(20)21-5-3-4-9-26-21/h3-7,9,11-12,17,22H,8,10,13-14H2,1-2H3
InChIKeyZXYGLGUTMKOTKM-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.65
Rot. Bonds3

About [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone

[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone (PubChem CID 77283420) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone
PubChem CID77283420
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone
SMILESCc1cc(C)nc(N2CC3CCN(C(=O)c4cc(F)ccc4-c4ccccn4)CC32)n1
InChIInChI=1S/C24H24FN5O/c1-15-11-16(2)28-24(27-15)30-13-17-8-10-29(14-22(17)30)23(31)20-12-18(25)6-7-19(20)21-5-3-4-9-26-21/h3-7,9,11-12,17,22H,8,10,13-14H2,1-2H3
InChIKeyZXYGLGUTMKOTKM-UHFFFAOYSA-N
XLogP3.65
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone with MolForge

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Related Compounds

3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid
CID 67982494
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone
CID 67117124
[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone
CID 57405986
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone
CID 67116931
[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone
CID 77283325
[(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone
CID 57405144
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone
CID 67116624
(2-fluoro-3-methyl-6-phenylphenyl)-[(1R)-8-(6-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 67982399
[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52919571
[4-fluoro-2-(triazol-2-yl)phenyl]-[8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 75954312
[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone
CID 57405478
[5-(3-chlorophenyl)-1,3-oxazol-4-yl]-[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 67117017

Frequently Asked Questions

What is the IUPAC name of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone?
The IUPAC name of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone (CID 77283420) is [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone.
What is the SMILES notation for [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone?
The canonical SMILES for [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone is Cc1cc(C)nc(N2CC3CCN(C(=O)c4cc(F)ccc4-c4ccccn4)CC32)n1.
What is the InChIKey of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone?
The InChIKey is ZXYGLGUTMKOTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O/c1-15-11-16(2)28-24(27-15)30-13-17-8-10-29(14-22(17)30)23(31)20-12-18(25)6-7-19(20)21-5-3-4-9-26-21/h3-7,9,11-12,17,22H,8,10,13-14H2,1-2H3.
What are the key properties of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone?
[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone has a molecular weight of 417.49 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone is sourced from PubChem (CID 77283420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).