5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one

C20H18F2N4O2 — CID 134545823

IUPAC5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one
SMILESCn1nc(C23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)oc1=O
InChIInChI=1S/C20H18F2N4O2/c1-19(2)11-7-8-20(19,17-25-26(3)18(27)28-17)16-10(11)9-14(23-24-16)15-12(21)5-4-6-13(15)22/h4-6,9,11H,7-8H2,1-3H3/t11-,20?/m0/s1
InChIKeyGDKIGFGZQDHERH-ZOZMEPSFSA-N
MW384.39 g/mol
LogP3.31
Rot. Bonds2

About 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one

5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one (PubChem CID 134545823) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one
PubChem CID134545823
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one
SMILESCn1nc(C23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)oc1=O
InChIInChI=1S/C20H18F2N4O2/c1-19(2)11-7-8-20(19,17-25-26(3)18(27)28-17)16-10(11)9-14(23-24-16)15-12(21)5-4-6-13(15)22/h4-6,9,11H,7-8H2,1-3H3/t11-,20?/m0/s1
InChIKeyGDKIGFGZQDHERH-ZOZMEPSFSA-N
XLogP3.31
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

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
4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-5-methyl-1,3-oxazole
CID 118044533
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044996
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140673440
(8R)-5-(2,6-difluorophenyl)-1-(5-fluoro-3-pyridinyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135297867
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288053
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135295987
4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine
CID 135287405
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135287928
(1S,8R)-1-(6-bromopyrazin-2-yl)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135295986
N-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]acetamide
CID 135287244

Frequently Asked Questions

What is the IUPAC name of 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one (CID 134545823) is 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one is Cn1nc(C23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)oc1=O.
What is the InChIKey of 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one?
The InChIKey is GDKIGFGZQDHERH-ZOZMEPSFSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-19(2)11-7-8-20(19,17-25-26(3)18(27)28-17)16-10(11)9-14(23-24-16)15-12(21)5-4-6-13(15)22/h4-6,9,11H,7-8H2,1-3H3/t11-,20?/m0/s1.
What are the key properties of 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one?
5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one has a molecular weight of 384.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134545823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).