[(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

C26H25FN6O2 — CID 57389294

IUPAC[(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
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CCN(c4nc(-c5cccc(F)c5)c(C)o4)C[C@H]32)c1
InChIInChI=1S/C26H25FN6O2/c1-16-6-7-22(33-28-9-10-29-33)21(12-16)25(34)32-14-19-8-11-31(15-23(19)32)26-30-24(17(2)35-26)18-4-3-5-20(27)13-18/h3-7,9-10,12-13,19,23H,8,11,14-15H2,1-2H3/t19-,23-/m1/s1
InChIKeyHGDYHYHEFPWSSW-AUSIDOKSSA-N
MW472.52 g/mol
LogP4.03
Rot. Bonds4

About [(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

[(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 (PubChem CID 57389294) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID57389294
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name[(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
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CCN(c4nc(-c5cccc(F)c5)c(C)o4)C[C@H]32)c1
InChIInChI=1S/C26H25FN6O2/c1-16-6-7-22(33-28-9-10-29-33)21(12-16)25(34)32-14-19-8-11-31(15-23(19)32)26-30-24(17(2)35-26)18-4-3-5-20(27)13-18/h3-7,9-10,12-13,19,23H,8,11,14-15H2,1-2H3/t19-,23-/m1/s1
InChIKeyHGDYHYHEFPWSSW-AUSIDOKSSA-N
XLogP4.03
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CCN(c4nc(-c5cccc(F)c5)c(C)o4)C[C@H]32)c1.
What is the InChIKey of [(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?
The InChIKey is HGDYHYHEFPWSSW-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-16-6-7-22(33-28-9-10-29-33)21(12-16)25(34)32-14-19-8-11-31(15-23(19)32)26-30-24(17(2)35-26)18-4-3-5-20(27)13-18/h3-7,9-10,12-13,19,23H,8,11,14-15H2,1-2H3/t19-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 472.52 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 57389294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).