(1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol

C27H21F4N5O2 — CID 153087037

IUPAC(1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol
SMILESCC12C[C@H]3c4cc(-c5c(F)cccc5F)nnc4[C@@](c4cncc(-c5nc([C@H](O)C(F)F)co5)n4)(C1)C32C
InChIInChI=1S/C27H21F4N5O2/c1-25-7-13-12-6-16(20-14(28)4-3-5-15(20)29)35-36-22(12)27(11-25,26(13,25)2)19-9-32-8-17(33-19)24-34-18(10-38-24)21(37)23(30)31/h3-6,8-10,13,21,23,37H,7,11H2,1-2H3/t13-,21-,25?,26?,27-/m0/s1
InChIKeyVOKHUAGAQQGXCE-UGHKAOJRSA-N
MW523.49 g/mol
LogP5.37
Rot. Bonds5

About (1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol

(1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol (PubChem CID 153087037) has the molecular formula C27H21F4N5O2 and a molecular weight of 523.49 g/mol. Its IUPAC name is (1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name(1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol
PubChem CID153087037
Molecular FormulaC27H21F4N5O2
Molecular Weight523.49 g/mol
Exact Mass523.16
IUPAC Name(1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol
SMILESCC12C[C@H]3c4cc(-c5c(F)cccc5F)nnc4[C@@](c4cncc(-c5nc([C@H](O)C(F)F)co5)n4)(C1)C32C
InChIInChI=1S/C27H21F4N5O2/c1-25-7-13-12-6-16(20-14(28)4-3-5-15(20)29)35-36-22(12)27(11-25,26(13,25)2)19-9-32-8-17(33-19)24-34-18(10-38-24)21(37)23(30)31/h3-6,8-10,13,21,23,37H,7,11H2,1-2H3/t13-,21-,25?,26?,27-/m0/s1
InChIKeyVOKHUAGAQQGXCE-UGHKAOJRSA-N
XLogP5.37
TPSA97.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol with MolForge

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Related Compounds

(1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-methylpropan-1-ol
CID 142341459
(1R)-1-[2-[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]-1,3-oxazol-4-yl]-2-fluoropropan-1-ol
CID 159278936
2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole
CID 139432385
(1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol
CID 122677866
2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide
CID 158052072
(2R)-2-[2-[6-[(5S,8R)-3-(2,6-difluorophenyl)-8-ethyl-5-propyl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-hydroxyacetamide
CID 142341313
N-[[2-[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]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine
CID 158334076
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
2-[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]-4-(2-ethylsulfonylpropan-2-yl)-1,3-oxazole;(3S)-3-[2-[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]-1,3-oxazol-4-yl]butan-1-ol;(3R)-3-[2-[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]-1,3-oxazol-4-yl]butan-1-ol;2-[[2-[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]-1,3-oxazol-4-yl]methylamino]prop-2-en-1-ol
CID 159393656
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
cyclopropyl-[2-[2-[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]-1,3-oxazol-4-yl]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-1-[2-[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]-1,3-oxazol-4-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[2-[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]-1,3-oxazol-4-yl]methyl]-2-methylpropanamide
CID 157112746
1-[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]pyrazol-1-yl]propan-2-ol
CID 135287888

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol?
The IUPAC name of (1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol (CID 153087037) is (1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol.
What is the SMILES notation for (1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol?
The canonical SMILES for (1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol is CC12C[C@H]3c4cc(-c5c(F)cccc5F)nnc4[C@@](c4cncc(-c5nc([C@H](O)C(F)F)co5)n4)(C1)C32C.
What is the InChIKey of (1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol?
The InChIKey is VOKHUAGAQQGXCE-UGHKAOJRSA-N. The full InChI is InChI=1S/C27H21F4N5O2/c1-25-7-13-12-6-16(20-14(28)4-3-5-15(20)29)35-36-22(12)27(11-25,26(13,25)2)19-9-32-8-17(33-19)24-34-18(10-38-24)21(37)23(30)31/h3-6,8-10,13,21,23,37H,7,11H2,1-2H3/t13-,21-,25?,26?,27-/m0/s1.
What are the key properties of (1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol?
(1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol has a molecular weight of 523.49 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-10,12-dimethyl-3,4-diazatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2,2-difluoroethanol is sourced from PubChem (CID 153087037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).