[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone

C21H22F2N4O — CID 56878999

IUPAC[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)cn1
InChIInChI=1S/C21H22F2N4O/c1-12-9-25-17(10-24-12)21(28)27-11-15(14-3-2-4-16(22)18(14)23)20-19(27)13-5-7-26(20)8-6-13/h2-4,9-10,13,15,19-20H,5-8,11H2,1H3/t15-,19+,20+/m0/s1
InChIKeyGXAZYEMZZZSTKJ-CWFSZBLJSA-N
MW384.43 g/mol
LogP2.77
Rot. Bonds2

About [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone

[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 56878999) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID56878999
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)cn1
InChIInChI=1S/C21H22F2N4O/c1-12-9-25-17(10-24-12)21(28)27-11-15(14-3-2-4-16(22)18(14)23)20-19(27)13-5-7-26(20)8-6-13/h2-4,9-10,13,15,19-20H,5-8,11H2,1H3/t15-,19+,20+/m0/s1
InChIKeyGXAZYEMZZZSTKJ-CWFSZBLJSA-N
XLogP2.77
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56870322
[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 72872631
1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 56895678
[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-phenylmethanone
CID 56911646
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-3-yl)methanone
CID 72890983
[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone
CID 133129490
[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
CID 72934065
1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-hydroxyethanone
CID 56868794
(2,4-difluorophenyl)-[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133130810
1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 72939546
2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride
CID 154892369
(2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133130471

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone (CID 56878999) is [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)cn1.
What is the InChIKey of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is GXAZYEMZZZSTKJ-CWFSZBLJSA-N. The full InChI is InChI=1S/C21H22F2N4O/c1-12-9-25-17(10-24-12)21(28)27-11-15(14-3-2-4-16(22)18(14)23)20-19(27)13-5-7-26(20)8-6-13/h2-4,9-10,13,15,19-20H,5-8,11H2,1H3/t15-,19+,20+/m0/s1.
What are the key properties of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone?
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 384.43 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 56878999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).