2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C19H24N2O3 — CID 905019

IUPAC2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCC12CN3CC(CC)(CN(C1)C3c1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C19H24N2O3/c1-3-18-8-20-10-19(4-2,17(18)22)11-21(9-18)16(20)13-5-6-14-15(7-13)24-12-23-14/h5-7,16H,3-4,8-12H2,1-2H3
InChIKeyZAXCKABDHZDNDC-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.42
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 905019) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID905019
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCC12CN3CC(CC)(CN(C1)C3c1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C19H24N2O3/c1-3-18-8-20-10-19(4-2,17(18)22)11-21(9-18)16(20)13-5-6-14-15(7-13)24-12-23-14/h5-7,16H,3-4,8-12H2,1-2H3
InChIKeyZAXCKABDHZDNDC-UHFFFAOYSA-N
XLogP2.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 905019) is 2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CCC12CN3CC(CC)(CN(C1)C3c1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is ZAXCKABDHZDNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-3-18-8-20-10-19(4-2,17(18)22)11-21(9-18)16(20)13-5-6-14-15(7-13)24-12-23-14/h5-7,16H,3-4,8-12H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 328.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 905019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).