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

C19H27Cl2F2N3O — CID 154892863

IUPAC4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C19H25F2N3O.2ClH/c20-14-8-13(9-15(21)10-14)16-11-24(17(25)2-1-5-22)18-12-3-6-23(7-4-12)19(16)18;;/h8-10,12,16,18-19H,1-7,11,22H2;2*1H/t16-,18-,19-;;/m1../s1
InChIKeyYYRCGRVWOHWGSB-KHZNEEPTSA-N
MW422.35 g/mol
LogP2.94
Rot. Bonds4

About 4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride

4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride (PubChem CID 154892863) has the molecular formula C19H27Cl2F2N3O and a molecular weight of 422.35 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride
PubChem CID154892863
Molecular FormulaC19H27Cl2F2N3O
Molecular Weight422.35 g/mol
Exact Mass421.15
IUPAC Name4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C19H25F2N3O.2ClH/c20-14-8-13(9-15(21)10-14)16-11-24(17(25)2-1-5-22)18-12-3-6-23(7-4-12)19(16)18;;/h8-10,12,16,18-19H,1-7,11,22H2;2*1H/t16-,18-,19-;;/m1../s1
InChIKeyYYRCGRVWOHWGSB-KHZNEEPTSA-N
XLogP2.94
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride with MolForge

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Related Compounds

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
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
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56917826
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-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea
CID 133138691
[2-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea
CID 56892722
1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one
CID 133120893
ethyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72934917
1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(2-methoxyethoxy)ethanone
CID 72856757
1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(tetrazol-1-yl)propan-1-one
CID 72916792
3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133127112
3-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56878306

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride (CID 154892863) is 4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride is Cl.Cl.NCCCC(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride?
The InChIKey is YYRCGRVWOHWGSB-KHZNEEPTSA-N. The full InChI is InChI=1S/C19H25F2N3O.2ClH/c20-14-8-13(9-15(21)10-14)16-11-24(17(25)2-1-5-22)18-12-3-6-23(7-4-12)19(16)18;;/h8-10,12,16,18-19H,1-7,11,22H2;2*1H/t16-,18-,19-;;/m1../s1.
What are the key properties of 4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride?
4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride has a molecular weight of 422.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 154892863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).