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

C17H23Cl2F2N3O — CID 154892369

IUPAC2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride
SMILESCl.Cl.NCC(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C17H21F2N3O.2ClH/c18-13-3-1-2-11(15(13)19)12-9-22(14(23)8-20)16-10-4-6-21(7-5-10)17(12)16;;/h1-3,10,12,16-17H,4-9,20H2;2*1H/t12-,16+,17+;;/m0../s1
InChIKeyVIVSGFZPZAQJDU-ATKOQPLBSA-N
MW394.29 g/mol
LogP2.16
Rot. Bonds2

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

2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride (PubChem CID 154892369) has the molecular formula C17H23Cl2F2N3O and a molecular weight of 394.29 g/mol. Its IUPAC name is 2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride
PubChem CID154892369
Molecular FormulaC17H23Cl2F2N3O
Molecular Weight394.29 g/mol
Exact Mass393.12
IUPAC Name2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride
SMILESCl.Cl.NCC(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C17H21F2N3O.2ClH/c18-13-3-1-2-11(15(13)19)12-9-22(14(23)8-20)16-10-4-6-21(7-5-10)17(12)16;;/h1-3,10,12,16-17H,4-9,20H2;2*1H/t12-,16+,17+;;/m0../s1
InChIKeyVIVSGFZPZAQJDU-ATKOQPLBSA-N
XLogP2.16
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone
CID 72933929
(1-aminocyclopropyl)-[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133124434
[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-phenylmethanone
CID 56911646
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-[(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
(2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133130471
[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone
CID 133129490
[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-morpholin-4-ylmethanone
CID 133124352
(2,4-difluorophenyl)-[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133130810
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride?
The IUPAC name of 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) is 2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride is Cl.Cl.NCC(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride?
The InChIKey is VIVSGFZPZAQJDU-ATKOQPLBSA-N. The full InChI is InChI=1S/C17H21F2N3O.2ClH/c18-13-3-1-2-11(15(13)19)12-9-22(14(23)8-20)16-10-4-6-21(7-5-10)17(12)16;;/h1-3,10,12,16-17H,4-9,20H2;2*1H/t12-,16+,17+;;/m0../s1.
What are the key properties of 2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride?
2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride has a molecular weight of 394.29 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride is sourced from PubChem (CID 154892369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).