[3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone

C22H21F2N5O2 — CID 77223752

IUPAC[3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone
SMILESCc1nc(N2CCC3CN(C(=O)c4cccc(F)c4-c4ccno4)C3C2)nc(C)c1F
InChIInChI=1S/C22H21F2N5O2/c1-12-20(24)13(2)27-22(26-12)28-9-7-14-10-29(17(14)11-28)21(30)15-4-3-5-16(23)19(15)18-6-8-25-31-18/h3-6,8,14,17H,7,9-11H2,1-2H3
InChIKeyQAWGVYWAZNEIQG-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.38
Rot. Bonds3

About [3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone

[3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone (PubChem CID 77223752) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is [3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone
PubChem CID77223752
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name[3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone
SMILESCc1nc(N2CCC3CN(C(=O)c4cccc(F)c4-c4ccno4)C3C2)nc(C)c1F
InChIInChI=1S/C22H21F2N5O2/c1-12-20(24)13(2)27-22(26-12)28-9-7-14-10-29(17(14)11-28)21(30)15-4-3-5-16(23)19(15)18-6-8-25-31-18/h3-6,8,14,17H,7,9-11H2,1-2H3
InChIKeyQAWGVYWAZNEIQG-UHFFFAOYSA-N
XLogP3.38
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone?
The IUPAC name of [3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone (CID 77223752) is [3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone.
What is the SMILES notation for [3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone?
The canonical SMILES for [3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone is Cc1nc(N2CCC3CN(C(=O)c4cccc(F)c4-c4ccno4)C3C2)nc(C)c1F.
What is the InChIKey of [3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone?
The InChIKey is QAWGVYWAZNEIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-12-20(24)13(2)27-22(26-12)28-9-7-14-10-29(17(14)11-28)21(30)15-4-3-5-16(23)19(15)18-6-8-25-31-18/h3-6,8,14,17H,7,9-11H2,1-2H3.
What are the key properties of [3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone?
[3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone has a molecular weight of 425.44 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(1,2-oxazol-5-yl)phenyl]methanone is sourced from PubChem (CID 77223752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).