1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone

C25H36N2O2 — CID 166613701

IUPAC1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2
InChIInChI=1S/C25H36N2O2/c28-25(15-20-9-11-29-12-10-20)26-16-21-13-22(18-26)24-8-4-7-23(27(24)17-21)14-19-5-2-1-3-6-19/h1-3,5-6,20-24H,4,7-18H2/t21-,22+,23+,24-/m0/s1
InChIKeyCEXQJIJVCHQFMV-KEZOAJOQSA-N
MW396.58 g/mol
LogP3.75
Rot. Bonds4

About 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone

1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone (PubChem CID 166613701) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone
PubChem CID166613701
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2
InChIInChI=1S/C25H36N2O2/c28-25(15-20-9-11-29-12-10-20)26-16-21-13-22(18-26)24-8-4-7-23(27(24)17-21)14-19-5-2-1-3-6-19/h1-3,5-6,20-24H,4,7-18H2/t21-,22+,23+,24-/m0/s1
InChIKeyCEXQJIJVCHQFMV-KEZOAJOQSA-N
XLogP3.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone (CID 166613701) is 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2.
What is the InChIKey of 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is CEXQJIJVCHQFMV-KEZOAJOQSA-N. The full InChI is InChI=1S/C25H36N2O2/c28-25(15-20-9-11-29-12-10-20)26-16-21-13-22(18-26)24-8-4-7-23(27(24)17-21)14-19-5-2-1-3-6-19/h1-3,5-6,20-24H,4,7-18H2/t21-,22+,23+,24-/m0/s1.
What are the key properties of 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone?
1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 396.58 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 166613701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).