(1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene

C23H20F2N4O — CID 145182723

IUPAC(1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene
SMILESCC1C[C@]2(Oc3cncnc3)CC3C1C[C@@H]3c1cc(-c3c(F)cccc3F)nnc12
InChIInChI=1S/C23H20F2N4O/c1-12-7-23(30-13-9-26-11-27-10-13)8-17-14(12)5-15(17)16-6-20(28-29-22(16)23)21-18(24)3-2-4-19(21)25/h2-4,6,9-12,14-15,17H,5,7-8H2,1H3/t12?,14?,15-,17?,23+/m1/s1
InChIKeyCAOCYPIMIOIREX-ZWRDUSHYSA-N
MW406.44 g/mol
LogP4.65
Rot. Bonds3

About (1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene

(1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene (PubChem CID 145182723) has the molecular formula C23H20F2N4O and a molecular weight of 406.44 g/mol. Its IUPAC name is (1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene
PubChem CID145182723
Molecular FormulaC23H20F2N4O
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene
SMILESCC1C[C@]2(Oc3cncnc3)CC3C1C[C@@H]3c1cc(-c3c(F)cccc3F)nnc12
InChIInChI=1S/C23H20F2N4O/c1-12-7-23(30-13-9-26-11-27-10-13)8-17-14(12)5-15(17)16-6-20(28-29-22(16)23)21-18(24)3-2-4-19(21)25/h2-4,6,9-12,14-15,17H,5,7-8H2,1H3/t12?,14?,15-,17?,23+/m1/s1
InChIKeyCAOCYPIMIOIREX-ZWRDUSHYSA-N
XLogP4.65
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene with MolForge

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Related Compounds

5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
CID 123884095
[6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate
CID 142341543
(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-13-methyl-3,4-diazatetracyclo[8.2.1.02,7.08,11]trideca-2,4,6-trien-1-yl]oxy]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide
CID 145182762
(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
CID 159218815
5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one
CID 155049208
(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
(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
(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
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
2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide
CID 144841695
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

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene?
The IUPAC name of (1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene (CID 145182723) is (1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene.
What is the SMILES notation for (1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene?
The canonical SMILES for (1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene is CC1C[C@]2(Oc3cncnc3)CC3C1C[C@@H]3c1cc(-c3c(F)cccc3F)nnc12.
What is the InChIKey of (1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene?
The InChIKey is CAOCYPIMIOIREX-ZWRDUSHYSA-N. The full InChI is InChI=1S/C23H20F2N4O/c1-12-7-23(30-13-9-26-11-27-10-13)8-17-14(12)5-15(17)16-6-20(28-29-22(16)23)21-18(24)3-2-4-19(21)25/h2-4,6,9-12,14-15,17H,5,7-8H2,1H3/t12?,14?,15-,17?,23+/m1/s1.
What are the key properties of (1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene?
(1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene has a molecular weight of 406.44 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene is sourced from PubChem (CID 145182723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).