3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one

C21H25N3O5 — CID 72856865

IUPAC3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CC(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C21H25N3O5/c25-18(11-23-7-8-27-21(23)26)24-10-15(14-1-2-16-17(9-14)29-12-28-16)20-19(24)13-3-5-22(20)6-4-13/h1-2,9,13,15,19-20H,3-8,10-12H2/t15-,19+,20+/m0/s1
InChIKeyBXQUKSYEBVUUCP-CWFSZBLJSA-N
MW399.45 g/mol
LogP1.26
Rot. Bonds3

About 3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one

3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one (PubChem CID 72856865) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
PubChem CID72856865
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CC(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C21H25N3O5/c25-18(11-23-7-8-27-21(23)26)24-10-15(14-1-2-16-17(9-14)29-12-28-16)20-19(24)13-3-5-22(20)6-4-13/h1-2,9,13,15,19-20H,3-8,10-12H2/t15-,19+,20+/m0/s1
InChIKeyBXQUKSYEBVUUCP-CWFSZBLJSA-N
XLogP1.26
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide
CID 133123249
1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2,2-dimethylpropan-1-one
CID 72844680
2,2-dimethylpropyl (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 133114024
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-fluorophenyl)methanone
CID 133115763
1-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 133133069
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133121777
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-fluoro-3-pyridinyl)methanone
CID 133124663
[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-fluoro-3-pyridinyl)methanone
CID 72940697
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-ethenylphenyl)methanone
CID 133131993
1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide
CID 56903349
1-[(2R,3S,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide
CID 56884840
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72934422

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one (CID 72856865) is 3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one is O=C1OCCN1CC(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one?
The InChIKey is BXQUKSYEBVUUCP-CWFSZBLJSA-N. The full InChI is InChI=1S/C21H25N3O5/c25-18(11-23-7-8-27-21(23)26)24-10-15(14-1-2-16-17(9-14)29-12-28-16)20-19(24)13-3-5-22(20)6-4-13/h1-2,9,13,15,19-20H,3-8,10-12H2/t15-,19+,20+/m0/s1.
What are the key properties of 3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one?
3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one has a molecular weight of 399.45 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 72856865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).