(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C14H17NO — CID 134968441

IUPAC(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCC[C@@]1(C)C(=O)N2CCCc3cccc1c32
InChIInChI=1S/C14H17NO/c1-3-14(2)11-8-4-6-10-7-5-9-15(12(10)11)13(14)16/h4,6,8H,3,5,7,9H2,1-2H3/t14-/m1/s1
InChIKeyQSWLDSYLINPLFG-CQSZACIVSA-N
MW215.30 g/mol
LogP2.65
Rot. Bonds1

About (3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 134968441) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID134968441
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCC[C@@]1(C)C(=O)N2CCCc3cccc1c32
InChIInChI=1S/C14H17NO/c1-3-14(2)11-8-4-6-10-7-5-9-15(12(10)11)13(14)16/h4,6,8H,3,5,7,9H2,1-2H3/t14-/m1/s1
InChIKeyQSWLDSYLINPLFG-CQSZACIVSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of (3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 134968441) is (3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for (3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for (3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CC[C@@]1(C)C(=O)N2CCCc3cccc1c32.
What is the InChIKey of (3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is QSWLDSYLINPLFG-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17NO/c1-3-14(2)11-8-4-6-10-7-5-9-15(12(10)11)13(14)16/h4,6,8H,3,5,7,9H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 215.30 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 134968441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).