1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone

C20H27F2N3O — CID 72933929

IUPAC1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone
SMILESCCN(C)CC(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H27F2N3O/c1-3-23(2)12-17(26)25-11-15(14-5-4-6-16(21)18(14)22)20-19(25)13-7-9-24(20)10-8-13/h4-6,13,15,19-20H,3,7-12H2,1-2H3/t15-,19+,20+/m0/s1
InChIKeyWQOHDHHUEKTBDU-CWFSZBLJSA-N
MW363.45 g/mol
LogP2.31
Rot. Bonds4

About 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone

1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone (PubChem CID 72933929) has the molecular formula C20H27F2N3O and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone
PubChem CID72933929
Molecular FormulaC20H27F2N3O
Molecular Weight363.45 g/mol
Exact Mass363.21
IUPAC Name1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone
SMILESCCN(C)CC(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H27F2N3O/c1-3-23(2)12-17(26)25-11-15(14-5-4-6-16(21)18(14)22)20-19(25)13-7-9-24(20)10-8-13/h4-6,13,15,19-20H,3,7-12H2,1-2H3/t15-,19+,20+/m0/s1
InChIKeyWQOHDHHUEKTBDU-CWFSZBLJSA-N
XLogP2.31
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone with MolForge

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Related Compounds

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-hydroxyethanone
CID 56868794
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
(1-aminocyclopropyl)-[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133124434
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
1-[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 133130422
[(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
[(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)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72888709
[(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
[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-morpholin-4-ylmethanone
CID 133124352
(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 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone?
The IUPAC name of 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) is 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone.
What is the SMILES notation for 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone?
The canonical SMILES for 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone is CCN(C)CC(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone?
The InChIKey is WQOHDHHUEKTBDU-CWFSZBLJSA-N. The full InChI is InChI=1S/C20H27F2N3O/c1-3-23(2)12-17(26)25-11-15(14-5-4-6-16(21)18(14)22)20-19(25)13-7-9-24(20)10-8-13/h4-6,13,15,19-20H,3,7-12H2,1-2H3/t15-,19+,20+/m0/s1.
What are the key properties of 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone?
1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone has a molecular weight of 363.45 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone is sourced from PubChem (CID 72933929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).