10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C13H16N2O2 — CID 132587309

IUPAC10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILES[2H]C([2H])(C)N1C(=O)NC2CC1(C)Oc1ccccc12
InChIInChI=1S/C13H16N2O2/c1-3-15-12(16)14-10-8-13(15,2)17-11-7-5-4-6-9(10)11/h4-7,10H,3,8H2,1-2H3,(H,14,16)/i3D2
InChIKeyIXPLPFXPVINMGZ-SMZGMGDZSA-N
MW234.30 g/mol
LogP2.27
Rot. Bonds1

About 10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 132587309) has the molecular formula C13H16N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID132587309
Molecular FormulaC13H16N2O2
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILES[2H]C([2H])(C)N1C(=O)NC2CC1(C)Oc1ccccc12
InChIInChI=1S/C13H16N2O2/c1-3-15-12(16)14-10-8-13(15,2)17-11-7-5-4-6-9(10)11/h4-7,10H,3,8H2,1-2H3,(H,14,16)/i3D2
InChIKeyIXPLPFXPVINMGZ-SMZGMGDZSA-N
XLogP2.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one with MolForge

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Related Compounds

9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 3239988
10-ethyl-5,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 138008664
10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 5239348
(1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 98168147
10-benzyl-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4622794
(1S,9S)-10-(3-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 6952219
(1S,9R)-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 98177190
10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
CID 102567329
(1S,9R)-10-(3-fluoro-4-methylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 51025771
4,5,9-trimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460433
(1S,9S)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 1285475
3-[(1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoate
CID 7183373

Frequently Asked Questions

What is the IUPAC name of 10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 132587309) is 10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for 10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is [2H]C([2H])(C)N1C(=O)NC2CC1(C)Oc1ccccc12.
What is the InChIKey of 10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is IXPLPFXPVINMGZ-SMZGMGDZSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-15-12(16)14-10-8-13(15,2)17-11-7-5-4-6-9(10)11/h4-7,10H,3,8H2,1-2H3,(H,14,16)/i3D2.
What are the key properties of 10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 234.30 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 132587309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).