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

C21H24F2N4O — CID 72890983

IUPAC[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)n1
InChIInChI=1S/C21H24F2N4O/c1-2-26-11-8-17(24-26)21(28)27-12-15(14-4-3-5-16(22)18(14)23)20-19(27)13-6-9-25(20)10-7-13/h3-5,8,11,13,15,19-20H,2,6-7,9-10,12H2,1H3/t15-,19+,20+/m0/s1
InChIKeyBTLLQYMGTGTRIF-CWFSZBLJSA-N
MW386.45 g/mol
LogP2.88
Rot. Bonds3

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

[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-3-yl)methanone (PubChem CID 72890983) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-3-yl)methanone
PubChem CID72890983
Molecular FormulaC21H24F2N4O
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC Name[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)n1
InChIInChI=1S/C21H24F2N4O/c1-2-26-11-8-17(24-26)21(28)27-12-15(14-4-3-5-16(22)18(14)23)20-19(27)13-6-9-25(20)10-7-13/h3-5,8,11,13,15,19-20H,2,6-7,9-10,12H2,1H3/t15-,19+,20+/m0/s1
InChIKeyBTLLQYMGTGTRIF-CWFSZBLJSA-N
XLogP2.88
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72847447
[(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
[(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]-phenylmethanone
CID 56911646
1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone
CID 72933929
[(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-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride
CID 154892369
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
[(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-methyl-1,2-oxazol-4-yl)methanone
CID 72872631
(2,4-difluorophenyl)-[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133130810

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]-(1-ethylpyrazol-3-yl)methanone?
The IUPAC name of [(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) is [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-3-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]-(1-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-3-yl)methanone is CCn1ccc(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)n1.
What is the InChIKey of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-3-yl)methanone?
The InChIKey is BTLLQYMGTGTRIF-CWFSZBLJSA-N. The full InChI is InChI=1S/C21H24F2N4O/c1-2-26-11-8-17(24-26)21(28)27-12-15(14-4-3-5-16(22)18(14)23)20-19(27)13-6-9-25(20)10-7-13/h3-5,8,11,13,15,19-20H,2,6-7,9-10,12H2,1H3/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]-(1-ethylpyrazol-3-yl)methanone?
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-3-yl)methanone has a molecular weight of 386.45 g/mol, XLogP of 2.88, 3 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]-(1-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 72890983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).