3-[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]pyrazin-2-yl]oxetan-3-ol

C24H22F2N4O2 — CID 135287236

IUPAC3-[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]pyrazin-2-yl]oxetan-3-ol
SMILESCC1(C)[C@H]2CC[C@]1(c1cncc(C3(O)COC3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C24H22F2N4O2/c1-22(2)14-6-7-24(22,19-10-27-9-18(28-19)23(31)11-32-12-23)21-13(14)8-17(29-30-21)20-15(25)4-3-5-16(20)26/h3-5,8-10,14,31H,6-7,11-12H2,1-2H3/t14-,24-/m0/s1
InChIKeySWTPZBDHBHGEAK-BSEYFRJRSA-N
MW436.46 g/mol
LogP3.63
Rot. Bonds3

About 3-[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]pyrazin-2-yl]oxetan-3-ol

3-[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]pyrazin-2-yl]oxetan-3-ol (PubChem CID 135287236) has the molecular formula C24H22F2N4O2 and a molecular weight of 436.46 g/mol. Its IUPAC name is 3-[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]pyrazin-2-yl]oxetan-3-ol.

Molecular Properties

Compound Name3-[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]pyrazin-2-yl]oxetan-3-ol
PubChem CID135287236
Molecular FormulaC24H22F2N4O2
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name3-[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]pyrazin-2-yl]oxetan-3-ol
SMILESCC1(C)[C@H]2CC[C@]1(c1cncc(C3(O)COC3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C24H22F2N4O2/c1-22(2)14-6-7-24(22,19-10-27-9-18(28-19)23(31)11-32-12-23)21-13(14)8-17(29-30-21)20-15(25)4-3-5-16(20)26/h3-5,8-10,14,31H,6-7,11-12H2,1-2H3/t14-,24-/m0/s1
InChIKeySWTPZBDHBHGEAK-BSEYFRJRSA-N
XLogP3.63
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[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]pyrazin-2-yl]oxetan-3-ol with MolForge

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Related Compounds

(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
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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide
CID 135288624
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(2H-pyrrol-3-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 160835431
(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
(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
5-tert-butyl-3-[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]pyrazin-2-yl]-1,2-oxazole
CID 158017226
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]-N-(3-hydroxy-3-methylcyclobutyl)pyrazine-2-carboxamide
CID 135287808
(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
[1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol
CID 135287320
N-(cyanomethyl)-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]pyrazine-2-carboxamide
CID 135287683
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]-N-(2-methoxyethyl)pyrazine-2-carboxamide
CID 135287905
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

Frequently Asked Questions

What is the IUPAC name of 3-[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]pyrazin-2-yl]oxetan-3-ol?
The IUPAC name of 3-[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]pyrazin-2-yl]oxetan-3-ol (CID 135287236) is 3-[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]pyrazin-2-yl]oxetan-3-ol.
What is the SMILES notation for 3-[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]pyrazin-2-yl]oxetan-3-ol?
The canonical SMILES for 3-[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]pyrazin-2-yl]oxetan-3-ol is CC1(C)[C@H]2CC[C@]1(c1cncc(C3(O)COC3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 3-[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]pyrazin-2-yl]oxetan-3-ol?
The InChIKey is SWTPZBDHBHGEAK-BSEYFRJRSA-N. The full InChI is InChI=1S/C24H22F2N4O2/c1-22(2)14-6-7-24(22,19-10-27-9-18(28-19)23(31)11-32-12-23)21-13(14)8-17(29-30-21)20-15(25)4-3-5-16(20)26/h3-5,8-10,14,31H,6-7,11-12H2,1-2H3/t14-,24-/m0/s1.
What are the key properties of 3-[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]pyrazin-2-yl]oxetan-3-ol?
3-[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]pyrazin-2-yl]oxetan-3-ol has a molecular weight of 436.46 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]pyrazin-2-yl]oxetan-3-ol is sourced from PubChem (CID 135287236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).