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

C23H21FN6O2 — CID 57405472

IUPAC[(1R,6S)-8-(6-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4nc5ccc(F)cc5o4)[C@H]3C2)c1
InChIInChI=1S/C23H21FN6O2/c1-14-2-5-19(30-25-7-8-26-30)17(10-14)22(31)28-9-6-15-12-29(20(15)13-28)23-27-18-4-3-16(24)11-21(18)32-23/h2-5,7-8,10-11,15,20H,6,9,12-13H2,1H3/t15-,20-/m0/s1
InChIKeyWAPWQNIPZKIAPY-YWZLYKJASA-N
MW432.46 g/mol
LogP3.21
Rot. Bonds3

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

[(1R,6S)-8-(6-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 57405472) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is [(1R,6S)-8-(6-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(6-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID57405472
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name[(1R,6S)-8-(6-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4nc5ccc(F)cc5o4)[C@H]3C2)c1
InChIInChI=1S/C23H21FN6O2/c1-14-2-5-19(30-25-7-8-26-30)17(10-14)22(31)28-9-6-15-12-29(20(15)13-28)23-27-18-4-3-16(24)11-21(18)32-23/h2-5,7-8,10-11,15,20H,6,9,12-13H2,1H3/t15-,20-/m0/s1
InChIKeyWAPWQNIPZKIAPY-YWZLYKJASA-N
XLogP3.21
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(6-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1R,6S)-8-(6-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 57405472) is [(1R,6S)-8-(6-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1R,6S)-8-(6-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1R,6S)-8-(6-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4nc5ccc(F)cc5o4)[C@H]3C2)c1.
What is the InChIKey of [(1R,6S)-8-(6-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is WAPWQNIPZKIAPY-YWZLYKJASA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-14-2-5-19(30-25-7-8-26-30)17(10-14)22(31)28-9-6-15-12-29(20(15)13-28)23-27-18-4-3-16(24)11-21(18)32-23/h2-5,7-8,10-11,15,20H,6,9,12-13H2,1H3/t15-,20-/m0/s1.
What are the key properties of [(1R,6S)-8-(6-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(1R,6S)-8-(6-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 432.46 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(6-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 57405472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).