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

C23H20F2N6O2 — CID 67983922

IUPAC[(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CCN(c4nc5cc(F)ccc5o4)C[C@H]32)c1F
InChIInChI=1S/C23H20F2N6O2/c1-13-2-4-17(31-26-7-8-27-31)20(21(13)25)22(32)30-11-14-6-9-29(12-18(14)30)23-28-16-10-15(24)3-5-19(16)33-23/h2-5,7-8,10,14,18H,6,9,11-12H2,1H3/t14?,18-/m1/s1
InChIKeyDZTDWMOSDSUFHV-XPKAQORNSA-N
MW450.45 g/mol
LogP3.35
Rot. Bonds3

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

[(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (PubChem CID 67983922) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is [(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
PubChem CID67983922
Molecular FormulaC23H20F2N6O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name[(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CCN(c4nc5cc(F)ccc5o4)C[C@H]32)c1F
InChIInChI=1S/C23H20F2N6O2/c1-13-2-4-17(31-26-7-8-27-31)20(21(13)25)22(32)30-11-14-6-9-29(12-18(14)30)23-28-16-10-15(24)3-5-19(16)33-23/h2-5,7-8,10,14,18H,6,9,11-12H2,1H3/t14?,18-/m1/s1
InChIKeyDZTDWMOSDSUFHV-XPKAQORNSA-N
XLogP3.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
CID 75952601
[5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
CID 52915685
[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
CID 123275655
[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 78321968
[(4aR,7aR)-6-(4,6-dimethylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 165124193
[(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57389211
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 52915566
[(2S)-4-(1,3-benzoxazol-2-yl)-2-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24815213
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52915687
[(6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone;hydrochloride
CID 67983069
1-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylpiperidin-4-one
CID 133497405
[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 155928945

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (CID 67983922) is [(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC3CCN(c4nc5cc(F)ccc5o4)C[C@H]32)c1F.
What is the InChIKey of [(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is DZTDWMOSDSUFHV-XPKAQORNSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c1-13-2-4-17(31-26-7-8-27-31)20(21(13)25)22(32)30-11-14-6-9-29(12-18(14)30)23-28-16-10-15(24)3-5-19(16)33-23/h2-5,7-8,10,14,18H,6,9,11-12H2,1H3/t14?,18-/m1/s1.
What are the key properties of [(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
[(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 450.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67983922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).