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

C23H25N5O2 — CID 67116694

IUPAC[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(-c5ccccc5)noc4C)C[C@@H]32)n1
InChIInChI=1S/C23H25N5O2/c1-14-11-15(2)25-23(24-14)28-12-18-9-10-27(13-19(18)28)22(29)20-16(3)30-26-21(20)17-7-5-4-6-8-17/h4-8,11,18-19H,9-10,12-13H2,1-3H3/t18-,19-/m0/s1
InChIKeyKDERXKCKYOXBLQ-OALUTQOASA-N
MW403.49 g/mol
LogP3.41
Rot. Bonds3

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

[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 67116694) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID67116694
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(-c5ccccc5)noc4C)C[C@@H]32)n1
InChIInChI=1S/C23H25N5O2/c1-14-11-15(2)25-23(24-14)28-12-18-9-10-27(13-19(18)28)22(29)20-16(3)30-26-21(20)17-7-5-4-6-8-17/h4-8,11,18-19H,9-10,12-13H2,1-3H3/t18-,19-/m0/s1
InChIKeyKDERXKCKYOXBLQ-OALUTQOASA-N
XLogP3.41
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (CID 67116694) is [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(-c5ccccc5)noc4C)C[C@@H]32)n1.
What is the InChIKey of [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is KDERXKCKYOXBLQ-OALUTQOASA-N. The full InChI is InChI=1S/C23H25N5O2/c1-14-11-15(2)25-23(24-14)28-12-18-9-10-27(13-19(18)28)22(29)20-16(3)30-26-21(20)17-7-5-4-6-8-17/h4-8,11,18-19H,9-10,12-13H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 403.49 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 67116694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).