2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole

C22H24F2N4O2 — CID 144841660

IUPAC2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole
SMILESCC[C@H]1CC[C@](CC)(COc2nnc(C)o2)c2nnc(-c3c(F)cccc3F)cc21
InChIInChI=1S/C22H24F2N4O2/c1-4-14-9-10-22(5-2,12-29-21-28-25-13(3)30-21)20-15(14)11-18(26-27-20)19-16(23)7-6-8-17(19)24/h6-8,11,14H,4-5,9-10,12H2,1-3H3/t14-,22+/m0/s1
InChIKeyFXRXRFVUXNQBAE-RCDICMHDSA-N
MW414.46 g/mol
LogP5.13
Rot. Bonds6

About 2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole

2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole (PubChem CID 144841660) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole
PubChem CID144841660
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole
SMILESCC[C@H]1CC[C@](CC)(COc2nnc(C)o2)c2nnc(-c3c(F)cccc3F)cc21
InChIInChI=1S/C22H24F2N4O2/c1-4-14-9-10-22(5-2,12-29-21-28-25-13(3)30-21)20-15(14)11-18(26-27-20)19-16(23)7-6-8-17(19)24/h6-8,11,14H,4-5,9-10,12H2,1-3H3/t14-,22+/m0/s1
InChIKeyFXRXRFVUXNQBAE-RCDICMHDSA-N
XLogP5.13
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole with MolForge

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Related Compounds

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
(5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline
CID 148738172
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-[(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
(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,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
CID 159218815
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
N-[(5S,8S)-5,8-diethyl-3-(2-fluorophenyl)-6,7-dihydro-5H-cinnolin-8-yl]-2-hydroxyacetamide
CID 144841664
N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 118045019
(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide
CID 153426747
(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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 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) is 2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole is CC[C@H]1CC[C@](CC)(COc2nnc(C)o2)c2nnc(-c3c(F)cccc3F)cc21.
What is the InChIKey of 2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole?
The InChIKey is FXRXRFVUXNQBAE-RCDICMHDSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-4-14-9-10-22(5-2,12-29-21-28-25-13(3)30-21)20-15(14)11-18(26-27-20)19-16(23)7-6-8-17(19)24/h6-8,11,14H,4-5,9-10,12H2,1-3H3/t14-,22+/m0/s1.
What are the key properties of 2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole?
2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole has a molecular weight of 414.46 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 144841660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).