9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

C20H21NO — CID 623982

IUPAC9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESCC1(c2ccccc2)CC(C)(C)N2C(=O)Cc3cccc1c32
InChIInChI=1S/C20H21NO/c1-19(2)13-20(3,15-9-5-4-6-10-15)16-11-7-8-14-12-17(22)21(19)18(14)16/h4-11H,12-13H2,1-3H3
InChIKeyLQTHFUFKKNVFEO-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.06
Rot. Bonds1

About 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (PubChem CID 623982) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.

Molecular Properties

Compound Name9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
PubChem CID623982
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESCC1(c2ccccc2)CC(C)(C)N2C(=O)Cc3cccc1c32
InChIInChI=1S/C20H21NO/c1-19(2)13-20(3,15-9-5-4-6-10-15)16-11-7-8-14-12-17(22)21(19)18(14)16/h4-11H,12-13H2,1-3H3
InChIKeyLQTHFUFKKNVFEO-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The IUPAC name of 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (CID 623982) is 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.
What is the SMILES notation for 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The canonical SMILES for 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is CC1(c2ccccc2)CC(C)(C)N2C(=O)Cc3cccc1c32.
What is the InChIKey of 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The InChIKey is LQTHFUFKKNVFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-19(2)13-20(3,15-9-5-4-6-10-15)16-11-7-8-14-12-17(22)21(19)18(14)16/h4-11H,12-13H2,1-3H3.
What are the key properties of 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one has a molecular weight of 291.39 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is sourced from PubChem (CID 623982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).