[(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

C26H23F3N6O2 — CID 57389296

IUPAC[(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
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CCN(c4nc(C(F)F)c(-c5cccc(F)c5)o4)C[C@@H]32)c1
InChIInChI=1S/C26H23F3N6O2/c1-15-5-6-20(35-30-8-9-31-35)19(11-15)25(36)34-13-17-7-10-33(14-21(17)34)26-32-22(24(28)29)23(37-26)16-3-2-4-18(27)12-16/h2-6,8-9,11-12,17,21,24H,7,10,13-14H2,1H3/t17-,21-/m0/s1
InChIKeySDUMMPGFUVPTAA-UWJYYQICSA-N
MW508.50 g/mol
LogP4.66
Rot. Bonds5

About [(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

[(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 (PubChem CID 57389296) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID57389296
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name[(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
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CCN(c4nc(C(F)F)c(-c5cccc(F)c5)o4)C[C@@H]32)c1
InChIInChI=1S/C26H23F3N6O2/c1-15-5-6-20(35-30-8-9-31-35)19(11-15)25(36)34-13-17-7-10-33(14-21(17)34)26-32-22(24(28)29)23(37-26)16-3-2-4-18(27)12-16/h2-6,8-9,11-12,17,21,24H,7,10,13-14H2,1H3/t17-,21-/m0/s1
InChIKeySDUMMPGFUVPTAA-UWJYYQICSA-N
XLogP4.66
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CCN(c4nc(C(F)F)c(-c5cccc(F)c5)o4)C[C@@H]32)c1.
What is the InChIKey of [(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?
The InChIKey is SDUMMPGFUVPTAA-UWJYYQICSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-15-5-6-20(35-30-8-9-31-35)19(11-15)25(36)34-13-17-7-10-33(14-21(17)34)26-32-22(24(28)29)23(37-26)16-3-2-4-18(27)12-16/h2-6,8-9,11-12,17,21,24H,7,10,13-14H2,1H3/t17-,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 508.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 57389296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).