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

C20H17F2N3O — CID 134545674

IUPAC5-[(1S,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]-1,2-oxazole
SMILESFc1cccc(F)c1-c1cc2c(nn1)[C@]1(c3ccno3)CCC[C@H]2CC1
InChIInChI=1S/C20H17F2N3O/c21-14-4-1-5-15(22)18(14)16-11-13-12-3-2-8-20(9-6-12,19(13)25-24-16)17-7-10-23-26-17/h1,4-5,7,10-12H,2-3,6,8-9H2/t12-,20+/m0/s1
InChIKeyIJKXPQJUAUNALZ-FKIZINRSSA-N
MW353.37 g/mol
LogP4.76
Rot. Bonds2

About 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

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 (PubChem CID 134545674) has the molecular formula C20H17F2N3O and a molecular weight of 353.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(1S,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]-1,2-oxazole
PubChem CID134545674
Molecular FormulaC20H17F2N3O
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name5-[(1S,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]-1,2-oxazole
SMILESFc1cccc(F)c1-c1cc2c(nn1)[C@]1(c3ccno3)CCC[C@H]2CC1
InChIInChI=1S/C20H17F2N3O/c21-14-4-1-5-15(22)18(14)16-11-13-12-3-2-8-20(9-6-12,19(13)25-24-16)17-7-10-23-26-17/h1,4-5,7,10-12H,2-3,6,8-9H2/t12-,20+/m0/s1
InChIKeyIJKXPQJUAUNALZ-FKIZINRSSA-N
XLogP4.76
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 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-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole
CID 139440031
(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide
CID 153426747
(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
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-[[(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
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
(3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one
CID 122683670
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
(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
[(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 134273977

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1cccc(F)c1-c1cc2c(nn1)[C@]1(c3ccno3)CCC[C@H]2CC1.
What is the InChIKey of 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?
The InChIKey is IJKXPQJUAUNALZ-FKIZINRSSA-N. The full InChI is InChI=1S/C20H17F2N3O/c21-14-4-1-5-15(22)18(14)16-11-13-12-3-2-8-20(9-6-12,19(13)25-24-16)17-7-10-23-26-17/h1,4-5,7,10-12H,2-3,6,8-9H2/t12-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 353.37 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134545674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).