1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one

C16H22N2O — CID 20562571

IUPAC1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN2CC1Cc1ccccc12
InChIInChI=1S/C16H22N2O/c1-16(2,3)15(19)18-9-8-17-11-13(18)10-12-6-4-5-7-14(12)17/h4-7,13H,8-11H2,1-3H3
InChIKeyOWFFECKSXPGWQS-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.31
Rot. Bonds

About 1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one

1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one (PubChem CID 20562571) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one
PubChem CID20562571
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN2CC1Cc1ccccc12
InChIInChI=1S/C16H22N2O/c1-16(2,3)15(19)18-9-8-17-11-13(18)10-12-6-4-5-7-14(12)17/h4-7,13H,8-11H2,1-3H3
InChIKeyOWFFECKSXPGWQS-UHFFFAOYSA-N
XLogP2.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one (CID 20562571) is 1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN2CC1Cc1ccccc12.
What is the InChIKey of 1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one?
The InChIKey is OWFFECKSXPGWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2,3)15(19)18-9-8-17-11-13(18)10-12-6-4-5-7-14(12)17/h4-7,13H,8-11H2,1-3H3.
What are the key properties of 1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one?
1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one has a molecular weight of 258.37 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 20562571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).