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

C21H20F2N4O2 — CID 118044896

IUPAC2-[[(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
SMILESCc1nnc(OC[C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)o1
InChIInChI=1S/C21H20F2N4O2/c1-11-24-27-19(29-11)28-10-21-8-7-13(20(21,2)3)12-9-16(25-26-18(12)21)17-14(22)5-4-6-15(17)23/h4-6,9,13H,7-8,10H2,1-3H3/t13-,21-/m0/s1
InChIKeyCKBMZAGZJZBHIG-ZSEKCTLFSA-N
MW398.41 g/mol
LogP4.35
Rot. Bonds4

About 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

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 (PubChem CID 118044896) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID118044896
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name2-[[(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
SMILESCc1nnc(OC[C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)o1
InChIInChI=1S/C21H20F2N4O2/c1-11-24-27-19(29-11)28-10-21-8-7-13(20(21,2)3)12-9-16(25-26-18(12)21)17-14(22)5-4-6-15(17)23/h4-6,9,13H,7-8,10H2,1-3H3/t13-,21-/m0/s1
InChIKeyCKBMZAGZJZBHIG-ZSEKCTLFSA-N
XLogP4.35
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(OC[C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)o1.
What is the InChIKey of 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?
The InChIKey is CKBMZAGZJZBHIG-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-11-24-27-19(29-11)28-10-21-8-7-13(20(21,2)3)12-9-16(25-26-18(12)21)17-14(22)5-4-6-15(17)23/h4-6,9,13H,7-8,10H2,1-3H3/t13-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 398.41 g/mol, XLogP of 4.35, 4 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-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 is sourced from PubChem (CID 118044896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).