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

C25H23FN6O2 — CID 57406161

IUPAC[(1R,6S)-8-[5-(4-fluorophenyl)-1,3-oxazol-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(c4ncc(-c5ccc(F)cc5)o4)[C@H]3C2)c1
InChIInChI=1S/C25H23FN6O2/c1-16-2-7-21(32-28-9-10-29-32)20(12-16)24(33)30-11-8-18-14-31(22(18)15-30)25-27-13-23(34-25)17-3-5-19(26)6-4-17/h2-7,9-10,12-13,18,22H,8,11,14-15H2,1H3/t18-,22-/m0/s1
InChIKeyMODHQDVFWOBWCI-AVRDEDQJSA-N
MW458.50 g/mol
LogP3.72
Rot. Bonds4

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

[(1R,6S)-8-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 57406161) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is [(1R,6S)-8-[5-(4-fluorophenyl)-1,3-oxazol-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-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID57406161
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name[(1R,6S)-8-[5-(4-fluorophenyl)-1,3-oxazol-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(c4ncc(-c5ccc(F)cc5)o4)[C@H]3C2)c1
InChIInChI=1S/C25H23FN6O2/c1-16-2-7-21(32-28-9-10-29-32)20(12-16)24(33)30-11-8-18-14-31(22(18)15-30)25-27-13-23(34-25)17-3-5-19(26)6-4-17/h2-7,9-10,12-13,18,22H,8,11,14-15H2,1H3/t18-,22-/m0/s1
InChIKeyMODHQDVFWOBWCI-AVRDEDQJSA-N
XLogP3.72
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,6S)-8-[5-(4-fluorophenyl)-1,3-oxazol-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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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(5-phenyl-1,3-oxazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396148
((2S,3R)-2-(((5-Fluorobenzo[d]oxazol-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 117728163
((2S,3R)-2-(((5-Fluorobenzo[d]oxazol-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(5-methyl-2-(4-methyl-2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 117728313
[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-(5-phenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methanone
CID 117871771
[(2S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 178309136
3-[(1-Methylpyrazol-4-yl)amino]-6-[1-(5-phenyl-1,3-oxazol-2-yl)azetidin-3-yl]pyrazine-2-carboxamide
CID 178314707
[(2S)-4-(6-fluoro-1,3-benzoxazol-2-yl)-2-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 178323261
[(1S,6R)-3-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57389210
[(1S,6R)-3-[4-(3-fluorophenyl)-5-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57389294
[(1R,6S)-3-[4-(difluoromethyl)-5-(3-fluorophenyl)-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57389296
[(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 57389461
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-[5-(4-fluorophenyl)-1,3-oxazol-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-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 57406161) is [(1R,6S)-8-[5-(4-fluorophenyl)-1,3-oxazol-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-[5-(4-fluorophenyl)-1,3-oxazol-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-[5-(4-fluorophenyl)-1,3-oxazol-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(c4ncc(-c5ccc(F)cc5)o4)[C@H]3C2)c1.
What is the InChIKey of [(1R,6S)-8-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is MODHQDVFWOBWCI-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-16-2-7-21(32-28-9-10-29-32)20(12-16)24(33)30-11-8-18-14-31(22(18)15-30)25-27-13-23(34-25)17-3-5-19(26)6-4-17/h2-7,9-10,12-13,18,22H,8,11,14-15H2,1H3/t18-,22-/m0/s1.
What are the key properties of [(1R,6S)-8-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(1R,6S)-8-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 458.50 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 57406161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).