[(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone

C27H24FN3O2 — CID 57405144

About [(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone

[(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone (PubChem CID 57405144) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is [(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone
• PubChem CID: 57405144
• Molecular Formula: C27H24FN3O2
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.19
• IUPAC Name: [(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone
• SMILES: Cc1ccc(-c2ccccc2)c(C(=O)N2CC[C@H]3CN(c4nc5cc(F)ccc5o4)[C@H]3C2)c1
• InChI: InChI=1S/C27H24FN3O2/c1-17-7-9-21(18-5-3-2-4-6-18)22(13-17)26(32)30-12-11-19-15-31(24(19)16-30)27-29-23-14-20(28)8-10-25(23)33-27/h2-10,13-14,19,24H,11-12,15-16H2,1H3/t19-,24-/m0/s1
• InChIKey: JMCDXORGZNDFII-CYFREDJKSA-N
• XLogP: 5.29
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone?

The IUPAC name of [(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) is [(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone.

What is the SMILES notation for [(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone?

The canonical SMILES for [(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone is Cc1ccc(-c2ccccc2)c(C(=O)N2CC[C@H]3CN(c4nc5cc(F)ccc5o4)[C@H]3C2)c1.

What is the InChIKey of [(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone?

The InChIKey is JMCDXORGZNDFII-CYFREDJKSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-17-7-9-21(18-5-3-2-4-6-18)22(13-17)26(32)30-12-11-19-15-31(24(19)16-30)27-29-23-14-20(28)8-10-25(23)33-27/h2-10,13-14,19,24H,11-12,15-16H2,1H3/t19-,24-/m0/s1.

What are the key properties of [(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone?

[(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone has a molecular weight of 441.51 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone is sourced from PubChem (CID 57405144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).