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

C18H14F2N4O2 — CID 118071410

IUPAC2-[(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
SMILESCc1nnc([C@]23CC[C@H](C2)c2cc(Oc4c(F)cccc4F)nnc23)o1
InChIInChI=1S/C18H14F2N4O2/c1-9-21-24-17(25-9)18-6-5-10(8-18)11-7-14(22-23-16(11)18)26-15-12(19)3-2-4-13(15)20/h2-4,7,10H,5-6,8H2,1H3/t10-,18-/m1/s1
InChIKeyBJSRROMNJWCOPD-MLCYQJTMSA-N
MW356.33 g/mol
LogP3.81
Rot. Bonds3

About 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

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 (PubChem CID 118071410) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID118071410
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name2-[(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
SMILESCc1nnc([C@]23CC[C@H](C2)c2cc(Oc4c(F)cccc4F)nnc23)o1
InChIInChI=1S/C18H14F2N4O2/c1-9-21-24-17(25-9)18-6-5-10(8-18)11-7-14(22-23-16(11)18)26-15-12(19)3-2-4-13(15)20/h2-4,7,10H,5-6,8H2,1H3/t10-,18-/m1/s1
InChIKeyBJSRROMNJWCOPD-MLCYQJTMSA-N
XLogP3.81
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
CID 159218815
CID 147276574
CID 147276574
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
3-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol
CID 122677874
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
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-[[(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
(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide
CID 153426747
(1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol
CID 122677866
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
(1S,8R)-5-(2,6-difluorophenyl)-1-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139439952

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc([C@]23CC[C@H](C2)c2cc(Oc4c(F)cccc4F)nnc23)o1.
What is the InChIKey of 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?
The InChIKey is BJSRROMNJWCOPD-MLCYQJTMSA-N. The full InChI is InChI=1S/C18H14F2N4O2/c1-9-21-24-17(25-9)18-6-5-10(8-18)11-7-14(22-23-16(11)18)26-15-12(19)3-2-4-13(15)20/h2-4,7,10H,5-6,8H2,1H3/t10-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 356.33 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118071410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).