(1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane

C11H20N2O — CID 135014817

IUPAC(1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILES[2H]C12CN(C)C[C@@]([2H])(O1)[C@@H]1CCCCN1C2
InChIInChI=1S/C11H20N2O/c1-12-6-9-7-13-5-3-2-4-10(13)11(8-12)14-9/h9-11H,2-8H2,1H3/t9?,10-,11+/m0/s1/i9D,11D
InChIKeyILZBSUJXPXWVGB-SONXDHFSSA-N
MW198.31 g/mol
LogP0.55
Rot. Bonds

About (1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane

(1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane (PubChem CID 135014817) has the molecular formula C11H20N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is (1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane.

Molecular Properties

Compound Name(1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane
PubChem CID135014817
Molecular FormulaC11H20N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name(1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILES[2H]C12CN(C)C[C@@]([2H])(O1)[C@@H]1CCCCN1C2
InChIInChI=1S/C11H20N2O/c1-12-6-9-7-13-5-3-2-4-10(13)11(8-12)14-9/h9-11H,2-8H2,1H3/t9?,10-,11+/m0/s1/i9D,11D
InChIKeyILZBSUJXPXWVGB-SONXDHFSSA-N
XLogP0.55
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-deuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 135014892
(1R,2S)-1-deuterio-9,11-dimethyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 135039515
(1R,2S,9S)-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 102576772
(2S)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 59492157
(1R,2R,9S,13R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-13-ol
CID 15939856
(1S,2R,9R,13R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-13-ol
CID 139206448
(1R,2R,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane
CID 6101950
(1S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane
CID 131705291
1-azabicyclo[4.2.0]octane-7-carboxylic acid
CID 82651829
7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;iron(4+);bis(methanidyl(trimethyl)silane)
CID 11963882
(1S,2R,9S,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;hydrochloride
CID 169440912
7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-17-one
CID 6430124

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The IUPAC name of (1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane (CID 135014817) is (1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane.
What is the SMILES notation for (1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The canonical SMILES for (1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane is [2H]C12CN(C)C[C@@]([2H])(O1)[C@@H]1CCCCN1C2.
What is the InChIKey of (1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The InChIKey is ILZBSUJXPXWVGB-SONXDHFSSA-N. The full InChI is InChI=1S/C11H20N2O/c1-12-6-9-7-13-5-3-2-4-10(13)11(8-12)14-9/h9-11H,2-8H2,1H3/t9?,10-,11+/m0/s1/i9D,11D.
What are the key properties of (1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane?
(1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane has a molecular weight of 198.31 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1,9-dideuterio-11-methyl-13-oxa-7,11-diazatricyclo[7.3.1.02,7]tridecane is sourced from PubChem (CID 135014817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).