[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

C22H22ClN5O2 — CID 67117017

IUPAC[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
SMILESCc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncoc4-c4cccc(Cl)c4)C[C@@H]32)n1
InChIInChI=1S/C22H22ClN5O2/c1-13-8-14(2)26-22(25-13)28-10-16-6-7-27(11-18(16)28)21(29)19-20(30-12-24-19)15-4-3-5-17(23)9-15/h3-5,8-9,12,16,18H,6-7,10-11H2,1-2H3/t16-,18-/m0/s1
InChIKeyVGVHYZBJMGKIJW-WMZOPIPTSA-N
MW423.90 g/mol
LogP3.75
Rot. Bonds3

About [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

[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 (PubChem CID 67117017) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67117017
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name[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
SMILESCc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncoc4-c4cccc(Cl)c4)C[C@@H]32)n1
InChIInChI=1S/C22H22ClN5O2/c1-13-8-14(2)26-22(25-13)28-10-16-6-7-27(11-18(16)28)21(29)19-20(30-12-24-19)15-4-3-5-17(23)9-15/h3-5,8-9,12,16,18H,6-7,10-11H2,1-2H3/t16-,18-/m0/s1
InChIKeyVGVHYZBJMGKIJW-WMZOPIPTSA-N
XLogP3.75
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncoc4-c4cccc(Cl)c4)C[C@@H]32)n1.
What is the InChIKey of [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?
The InChIKey is VGVHYZBJMGKIJW-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-13-8-14(2)26-22(25-13)28-10-16-6-7-27(11-18(16)28)21(29)19-20(30-12-24-19)15-4-3-5-17(23)9-15/h3-5,8-9,12,16,18H,6-7,10-11H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 423.90 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67117017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).