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

C18H14F2N4O — CID 118071386

IUPAC3-[[(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
SMILESFc1cccc(F)c1-c1cc2c(nn1)[C@@]1(Cc3ncon3)CC[C@@H]2C1
InChIInChI=1S/C18H14F2N4O/c19-12-2-1-3-13(20)16(12)14-6-11-10-4-5-18(7-10,17(11)23-22-14)8-15-21-9-25-24-15/h1-3,6,9-10H,4-5,7-8H2/t10-,18+/m1/s1
InChIKeyIXLNQHSSKWKJOI-MGNBDDOMSA-N
MW340.33 g/mol
LogP3.57
Rot. Bonds3

About 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

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 (PubChem CID 118071386) has the molecular formula C18H14F2N4O and a molecular weight of 340.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID118071386
Molecular FormulaC18H14F2N4O
Molecular Weight340.33 g/mol
Exact Mass340.11
IUPAC Name3-[[(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
SMILESFc1cccc(F)c1-c1cc2c(nn1)[C@@]1(Cc3ncon3)CC[C@@H]2C1
InChIInChI=1S/C18H14F2N4O/c19-12-2-1-3-13(20)16(12)14-6-11-10-4-5-18(7-10,17(11)23-22-14)8-15-21-9-25-24-15/h1-3,6,9-10H,4-5,7-8H2/t10-,18+/m1/s1
InChIKeyIXLNQHSSKWKJOI-MGNBDDOMSA-N
XLogP3.57
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-[[5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-1,2,4-oxadiazole
CID 123675251
(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
CID 159218815
(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide
CID 153426747
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
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
(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
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)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140845490
2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide
CID 123407081
2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole
CID 152919648
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1cccc(F)c1-c1cc2c(nn1)[C@@]1(Cc3ncon3)CC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is IXLNQHSSKWKJOI-MGNBDDOMSA-N. The full InChI is InChI=1S/C18H14F2N4O/c19-12-2-1-3-13(20)16(12)14-6-11-10-4-5-18(7-10,17(11)23-22-14)8-15-21-9-25-24-15/h1-3,6,9-10H,4-5,7-8H2/t10-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 340.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118071386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).