1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one

C20H26F2N2O2 — CID 133120893

IUPAC1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one
SMILESCCOCCC(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C20H26F2N2O2/c1-2-26-8-5-18(25)24-12-17(14-9-15(21)11-16(22)10-14)20-19(24)13-3-6-23(20)7-4-13/h9-11,13,17,19-20H,2-8,12H2,1H3/t17-,19+,20+/m1/s1
InChIKeyNAVOQDWSXORHML-HOJAQTOUSA-N
MW364.44 g/mol
LogP2.78
Rot. Bonds5

About 1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one

1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one (PubChem CID 133120893) has the molecular formula C20H26F2N2O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is 1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one.

Molecular Properties

Compound Name1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one
PubChem CID133120893
Molecular FormulaC20H26F2N2O2
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one
SMILESCCOCCC(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C20H26F2N2O2/c1-2-26-8-5-18(25)24-12-17(14-9-15(21)11-16(22)10-14)20-19(24)13-3-6-23(20)7-4-13/h9-11,13,17,19-20H,2-8,12H2,1H3/t17-,19+,20+/m1/s1
InChIKeyNAVOQDWSXORHML-HOJAQTOUSA-N
XLogP2.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
CID 56897075
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
ethyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72934917
3-ethoxy-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56899340
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56917826
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
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
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
[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-[2-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]pyrrolidin-2-one
CID 72856832

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one?
The IUPAC name of 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) is 1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one.
What is the SMILES notation for 1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one?
The canonical SMILES for 1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one is CCOCCC(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of 1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one?
The InChIKey is NAVOQDWSXORHML-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H26F2N2O2/c1-2-26-8-5-18(25)24-12-17(14-9-15(21)11-16(22)10-14)20-19(24)13-3-6-23(20)7-4-13/h9-11,13,17,19-20H,2-8,12H2,1H3/t17-,19+,20+/m1/s1.
What are the key properties of 1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one?
1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one has a molecular weight of 364.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one is sourced from PubChem (CID 133120893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).