2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole

C21H20F2N4O2 — CID 134277495

IUPAC2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole
SMILESCC[C@@H](O[C@]12CC[C@H](C1)c1cc(-c3c(F)cccc3F)nnc12)c1nnc(C)o1
InChIInChI=1S/C21H20F2N4O2/c1-3-17(20-27-24-11(2)28-20)29-21-8-7-12(10-21)13-9-16(25-26-19(13)21)18-14(22)5-4-6-15(18)23/h4-6,9,12,17H,3,7-8,10H2,1-2H3/t12-,17-,21-/m1/s1
InChIKeyKFMLISKJTJHVRD-LAECCNGNSA-N
MW398.41 g/mol
LogP4.76
Rot. Bonds5

About 2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole

2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 134277495) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole
PubChem CID134277495
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole
SMILESCC[C@@H](O[C@]12CC[C@H](C1)c1cc(-c3c(F)cccc3F)nnc12)c1nnc(C)o1
InChIInChI=1S/C21H20F2N4O2/c1-3-17(20-27-24-11(2)28-20)29-21-8-7-12(10-21)13-9-16(25-26-19(13)21)18-14(22)5-4-6-15(18)23/h4-6,9,12,17H,3,7-8,10H2,1-2H3/t12-,17-,21-/m1/s1
InChIKeyKFMLISKJTJHVRD-LAECCNGNSA-N
XLogP4.76
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole with MolForge

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Related Compounds

(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
CID 159218815
2-[[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methoxy]-5-methyl-1,3,4-oxadiazole
CID 118044896
2-[(1R,8R)-5-(2,6-difluorophenoxy)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-5-methyl-1,3,4-oxadiazole
CID 118071410
2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole
CID 144841660
2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole
CID 118071427
(2R)-2-[[5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanamide
CID 134262376
(2R)-2-[[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanoic acid
CID 134273909
(2R)-2-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanoic acid
CID 134262407
3-[[(1S,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-1,2,4-oxadiazole
CID 118071386
(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide
CID 153426747
5-[(1S,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]-1,2-oxazole
CID 134545674
5-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-methyl-1,3-oxazole
CID 118044833

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole (CID 134277495) is 2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole is CC[C@@H](O[C@]12CC[C@H](C1)c1cc(-c3c(F)cccc3F)nnc12)c1nnc(C)o1.
What is the InChIKey of 2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is KFMLISKJTJHVRD-LAECCNGNSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-3-17(20-27-24-11(2)28-20)29-21-8-7-12(10-21)13-9-16(25-26-19(13)21)18-14(22)5-4-6-15(18)23/h4-6,9,12,17H,3,7-8,10H2,1-2H3/t12-,17-,21-/m1/s1.
What are the key properties of 2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole?
2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 398.41 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 134277495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).