(3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one

C14H17NO — CID 138630340

IUPAC(3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one
SMILESCC(C)[C@]12C(=O)N(C)c3cccc(c31)C2C
InChIInChI=1S/C14H17NO/c1-8(2)14-9(3)10-6-5-7-11(12(10)14)15(4)13(14)16/h5-9H,1-4H3/t9?,14-/m1/s1
InChIKeyDBWHDRGTMINSAW-IWSPRGBSSA-N
MW215.30 g/mol
LogP2.67
Rot. Bonds1

About (3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one

(3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one (PubChem CID 138630340) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one.

Molecular Properties

Compound Name(3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one
PubChem CID138630340
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one
SMILESCC(C)[C@]12C(=O)N(C)c3cccc(c31)C2C
InChIInChI=1S/C14H17NO/c1-8(2)14-9(3)10-6-5-7-11(12(10)14)15(4)13(14)16/h5-9H,1-4H3/t9?,14-/m1/s1
InChIKeyDBWHDRGTMINSAW-IWSPRGBSSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one?
The IUPAC name of (3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one (CID 138630340) is (3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one.
What is the SMILES notation for (3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one?
The canonical SMILES for (3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one is CC(C)[C@]12C(=O)N(C)c3cccc(c31)C2C.
What is the InChIKey of (3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one?
The InChIKey is DBWHDRGTMINSAW-IWSPRGBSSA-N. The full InChI is InChI=1S/C14H17NO/c1-8(2)14-9(3)10-6-5-7-11(12(10)14)15(4)13(14)16/h5-9H,1-4H3/t9?,14-/m1/s1.
What are the key properties of (3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one?
(3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one has a molecular weight of 215.30 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,5-dimethyl-3-propan-2-yl-5-azatricyclo[4.3.1.03,10]deca-1(10),6,8-trien-4-one is sourced from PubChem (CID 138630340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).