[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone

C20H20F2N4O — CID 56889830

IUPAC[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1C[C@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H20F2N4O/c21-14-7-13(8-15(22)9-14)16-11-26(20(27)17-10-23-3-4-24-17)18-12-1-5-25(6-2-12)19(16)18/h3-4,7-10,12,16,18-19H,1-2,5-6,11H2/t16-,18-,19-/m1/s1
InChIKeySGAKCJGEYYOIHV-BHIYHBOVSA-N
MW370.40 g/mol
LogP2.46
Rot. Bonds2

About [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone

[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone (PubChem CID 56889830) has the molecular formula C20H20F2N4O and a molecular weight of 370.40 g/mol. Its IUPAC name is [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone
PubChem CID56889830
Molecular FormulaC20H20F2N4O
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1C[C@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H20F2N4O/c21-14-7-13(8-15(22)9-14)16-11-26(20(27)17-10-23-3-4-24-17)18-12-1-5-25(6-2-12)19(16)18/h3-4,7-10,12,16,18-19H,1-2,5-6,11H2/t16-,18-,19-/m1/s1
InChIKeySGAKCJGEYYOIHV-BHIYHBOVSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone
CID 72932008
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 72914255
[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,2-oxazol-3-yl)methanone
CID 56898320
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-phenylmethanone
CID 56889125
[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 133114082
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56917826
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride
CID 154893071
1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
CID 56897075
2-amino-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 72900922
ethyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72934917
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 72843563
4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
CID 56888672

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone (CID 56889830) is [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1C[C@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone?
The InChIKey is SGAKCJGEYYOIHV-BHIYHBOVSA-N. The full InChI is InChI=1S/C20H20F2N4O/c21-14-7-13(8-15(22)9-14)16-11-26(20(27)17-10-23-3-4-24-17)18-12-1-5-25(6-2-12)19(16)18/h3-4,7-10,12,16,18-19H,1-2,5-6,11H2/t16-,18-,19-/m1/s1.
What are the key properties of [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone?
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone has a molecular weight of 370.40 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 56889830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).